![C20H31NO5 asid heptanoik, 3- hydroxy-5-methyl-4-[(phenylmethoxy) carbonyl] amino]-, 1,1-dimetiletil ester, [3r- (3r*, 4s*, 5s*)]-(9ci) H301](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C20H31NO5 asid heptanoik, 3- hydroxy-5-methyl-4-[(phenylmethoxy) carbonyl] amino]-, 1,1-dimetiletil ester, [3r*, 4s*, 5s*)]-(9ci)](https://cdn.globalso.com/nvchem/C20H31NO5-Heptanoic-acid.jpg)
C20H31NO5 asid heptanoik, 3- hydroxy-5-methyl-4-[(phenylmethoxy) carbonyl] amino]-, 1,1-dimetiletil ester, [3r- (3r*, 4s*, 5s*)]-(9ci) H301
| Sifat fizikal utama | Nilai | Keadaan |
| Berat molekul | 365.46 | - |
| Titik mendidih (diramalkan) | 504.1 ± 50.0 ° C. | Tekan: 760 Torr |
| Ketumpatan (diramalkan) | 1.091 ± 0.06 g/cm3 | Temp: 20 ° C; Tekan: 760 Torr |
| PKA (diramalkan) | 11.82 ± 0.46 | Tempatan yang paling berasid: 25 ° C |
Smiles Canonical O = C (OCC = 1C = CC = CC1) NC (C (O) CC (= O) OC (C) (C) C) C (C) CC
Isomerik tersenyum [c@h] ([c @@ h] (cc (oc (c) (c) c) = o) o) (nc (occ1 = cc = cc = c1) = o) [c@h] (cc) c
Inchi
Inchi = 1S/C20H31NO5/C1-6-14 (2) 18 (16 (22) 12-17 (23) 26-20 (3,4) 5) 21-19 (24) 25-13-15-10-8-7-9-11-15/H7-11,14,16,18 H3, (H, 21,24)/T14-, 16+, 18-/m0/s1
Kunci Inchi
Aztsbawjrolriq-lescradosa-n
| Hartanah tersedia |
| Biologi |
| Kimia |
| Ketumpatan |
| Lipinski |
| Struktur berkaitan |
| Haba |
Biologi
| Harta | Nilai | Keadaan | Sumber |
| Faktor Biokonsentrasi | 616 | pH 1; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 617 | pH 2; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 617 | pH 3; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 617 | pH 4; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 617 | pH 5; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 617 | pH 6; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 617 | pH 7; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 617 | pH 8; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 616 | pH 9; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 604 | pH 10; Temp: 25 ° C. | (1) ACD |
(1) Dikira Menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Kimia
| Harta | Nilai | Keadaan | Sumber |
| KOC | 3450 | pH 1; Temp: 25 ° C. | (1) ACD |
| KOC | 3460 | pH 2; Temp: 25 ° C. | (1) ACD |
| KOC | 3460 | pH 3; Temp: 25 ° C. | (1) ACD |
| KOC | 3460 | pH 4; Temp: 25 ° C. | (1) ACD |
| KOC | 3460 | pH 5; Temp: 25 ° C. | (1) ACD |
| KOC | 3460 | pH 6; Temp: 25 ° C. | (1) ACD |
| KOC | 3460 | pH 7; Temp: 25 ° C. | (1) ACD |
| KOC | 3460 | pH 8; Temp: 25 ° C. | (1) ACD |
| KOC | 3450 | pH 9; Temp: 25 ° C. | (1) ACD |
| KOC | 3390 | pH 10; Temp: 25 ° C. | (1) ACD |
| logd | 3.97 | pH 1; Temp: 25 ° C. | (1) ACD |
| Harta | Nilai | Keadaan | Sumber |
| logd | 3.97 | pH 2; Temp: 25 ° C. | (1) ACD |
| logd | 3.97 | pH 3; Temp: 25 ° C. | (1) ACD |
| logd | 3.97 | pH 4; Temp: 25 ° C. | (1) ACD |
| logd | 3.97 | pH 5; Temp: 25 ° C. | (1) ACD |
| logd | 3.97 | pH 6; Temp: 25 ° C. | (1) ACD |
| logd | 3.97 | pH 7; Temp: 25 ° C. | (1) ACD |
| logd | 3.97 | pH 8; Temp: 25 ° C. | (1) ACD |
| logd | 3.97 | pH 9; Temp: 25 ° C. | (1) ACD |
| logd | 3.96 | pH 10; Temp: 25 ° C. | (1) ACD |
| logp | 3.974 ± 0.543 | Temp: 25 ° C. | (1) ACD |
| Kelarutan intrinsik massa | 0.062 g/l | Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 0.062 g/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 0.062 g/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 0.062 g/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 0.062 g/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 0.062 g/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 0.062 g/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 0.062 g/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 0.062 g/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 0.062 g/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 0.062 g/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 0.062 g/l | Air yang tidak disengajakan pH 6.99; Temp: 25 ° C. | (1) ACD |
| Kelarutan intrinsik molar | 1.7 x 10-4 mol/l | Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1.7 x 10-4 mol/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1.7 x 10-4 mol/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1.7 x 10-4 mol/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1.7 x 10-4 mol/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1.7 x 10-4 mol/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1.7 x 10-4 mol/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1.7 x 10-4 mol/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1.7 x 10-4 mol/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1.7 x 10-4 mol/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Harta | Nilai | Keadaan | Sumber |
| Kelarutan molar | 1.7 x 10-4 mol/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1.7 x 10-4 mol/l | Air yang tidak disengajakan pH 6.99; Temp: 25 ° C. | (1) ACD |
| Berat molekul | 365.46 | ||
| PKA | 11.82 ± 0.46 | Tempatan yang paling berasid: 25 ° C | (1) ACD |
| PKA | -1.56 ± 0.70 | Tempatan paling asas: 25 ° C | (1) ACD |
| Tekanan wap | 5.56 x 10-11 Torr | Temp: 25 ° C. | (1) ACD |
(1) Dikira Menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Ketumpatan
| Harta | Nilai | Keadaan | Sumber |
| Ketumpatan | 1.091 ± 0.06 g/cm3 | Temp: 20 ° C; Tekan: 760 Torr | (1) ACD |
| Jumlah molar | 334.7 ± 3.0 cm3/mol | Temp: 20 ° C; Tekan: 760 Torr | (1) ACD |
(1) Dikira Menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Harta | Nilai | Keadaan | Sumber |
| Ikatan bebas berputar | 12 | (1) ACD | |
| H penerima | 6 | (1) ACD | |
| H penderma | 2 | (1) ACD | |
| H penderma/penerima jumlah | 8 | (1) ACD | |
| logp | 3.974 ± 0.543 | Temp: 25 ° C. | (1) ACD |
| Berat molekul | 365.46 |
(1) Dikira Menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Struktur berkaitan
| Harta | Nilai | Keadaan | Sumber |
| Kawasan permukaan kutub | 84.9 a2 | (1) ACD | |
(1) Dikira Menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Haba
| Harta | Nilai | Keadaan | Sumber |
| Titik mendidih | 504.1 ± 50.0 ° C. | Tekan: 760 Torr | (1) ACD |
| Entalpi pengewapan | 81.44 ± 3.0 kJ/mol | Tekan: 760 Torr | (1) ACD |
| Titik kilat | 258.6 ± 30.1 ° C. | (1) ACD |
(1) Dikira Menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spektrum tersedia
1H NMR
13C NMR
| Kod | Penyata bahaya | Sumber |
| H301 | Toksik jika ditelan | Agensi Kimia Eropah (ECHA) Klasifikasi & Pelabelan Inventori - Klasifikasi dan Pelabel |
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