C31H30N2O7 6H-Furo[2′,3′:4,5]oksazolo[3,2-a]pirimidin-6-satu, 2-[[bis(4-metoksi fenil)fenilmetoksi]metil]-2,3,3a ,9a-tetrahydro-3-hydroxy-7- metil-, (2R,3R,3aS,9aR)- (9CI, ACI)
Sifat Fizikal Utama | Nilai | keadaan |
Berat Molekul | 542.58 | - |
Takat Didih (Diramalkan) | 692.9±65.0 °C | Akhbar: 760 Torr |
Ketumpatan (Diramalkan) | 1.33±0.1 g/cm3 | Suhu: 20 °C; Akhbar: 760 Torr |
pKa (Diramalkan) | 12.51±0.60 | Suhu Paling Berasid: 25 °C |
SENYUMAN Canonical O=C1N=C2OC3C(O)C(OC3N2C=C1C)COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6
SENYUMAN Isomerik C(OC[C@H]1O[C@@]2([C@]([C@@H]1O)(OC=3N2C=C(C)C(=O)N3)[H] )[H])(C4=CC=C(OC)C=C4)(C5=CC=C(OC)C=C5)C6=CC=CC=C6
InChI
InChI=1S/C31H30N2O7/c1-19-17-33-29-27(40-30(33)32-28(19)35)26 (34)25(39-29)18-38-31(20-7-5-4-6-8-20,21-9-13-23(36-2)14-10-21
)22-11-15-24(37-3)16-12-22/h4-17,25-27,29,34H,18H2,1-3H3/t25-,26-,27+,29-/m1 /s1
Kunci InChI
BQEQCEZNLIKSSH-CITHKVLSSA-N
1 Nama Lain untuk Bahan ini
(2R,3R,3aS,9aR)-2-[[Bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-7-methyl-6H-furo[2′, 3′:4,5]oxazolo [3,2-a]pirimidin-6-satu (ACI)
Spectra tersedia
1H NMR
13C NMR
Mass
Hartanah tersedia |
Biologi |
kimia |
Ketumpatan |
Lipinski |
Berkaitan Struktur |
terma |
Biologi
Harta benda | Nilai | keadaan | Sumber |
Faktor Biopekatan | 2800 | pH 1; Suhu: 25 °C | (1) ACD |
Faktor Biopekatan | 2800 | pH 2; Suhu: 25 °C | (1) ACD |
Faktor Biopekatan | 2800 | pH 3; Suhu: 25 °C | (1) ACD |
Faktor Biopekatan | 2800 | pH 4; Suhu: 25 °C | (1) ACD |
Faktor Biopekatan | 2800 | pH 5; Suhu: 25 °C | (1) ACD |
Faktor Biopekatan | 2800 | pH 6; Suhu: 25 °C | (1) ACD |
Faktor Biopekatan | 2800 | pH 7; Suhu: 25 °C | (1) ACD |
Faktor Biopekatan | 2800 | pH 8; Suhu: 25 °C | (1) ACD |
Faktor Biopekatan | 2800 | pH 9; Suhu: 25 °C | (1) ACD |
Faktor Biopekatan | 2790 | pH 10; Suhu: 25 °C | (1) ACD |
(1) Dikira menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
kimia
Harta benda | Nilai | keadaan | Sumber |
Koc | 10200 | pH 1; Suhu: 25 °C | (1) ACD |
Koc | 10200 | pH 2; Suhu: 25 °C | (1) ACD |
Koc | 10200 | pH 3; Suhu: 25 °C | (1) ACD |
Koc | 10200 | pH 4; Suhu: 25 °C | (1) ACD |
Koc | 10200 | pH 5; Suhu: 25 °C | (1) ACD |
Harta benda | Nilai | keadaan | Sumber |
Koc | 10200 | pH 6; Suhu: 25 °C | (1) ACD |
Koc | 10200 | pH 7; Suhu: 25 °C | (1) ACD |
Koc | 10200 | pH 8; Suhu: 25 °C | (1) ACD |
Koc | 10200 | pH 9; Suhu: 25 °C | (1) ACD |
Koc | 10200 | pH 10; Suhu: 25 °C | (1) ACD |
logD | 4.84 | pH 1; Suhu: 25 °C | (1) ACD |
logD | 4.84 | pH 2; Suhu: 25 °C | (1) ACD |
logD | 4.84 | pH 3; Suhu: 25 °C | (1) ACD |
logD | 4.84 | pH 4; Suhu: 25 °C | (1) ACD |
logD | 4.84 | pH 5; Suhu: 25 °C | (1) ACD |
logD | 4.84 | pH 6; Suhu: 25 °C | (1) ACD |
logD | 4.84 | pH 7; Suhu: 25 °C | (1) ACD |
logD | 4.84 | pH 8; Suhu: 25 °C | (1) ACD |
logD | 4.84 | pH 9; Suhu: 25 °C | (1) ACD |
logD | 4.84 | pH 10; Suhu: 25 °C | (1) ACD |
logP | 4.839±0.618 | Suhu: 25 °C | (1) ACD |
Keterlarutan Intrinsik Jisim | 3.6 x 10-4 g/L | Suhu: 25 °C | (1) ACD |
Keterlarutan Jisim | 3.6 x 10-4 g/L | pH 1; Suhu: 25 °C | (1) ACD |
Keterlarutan Jisim | 3.6 x 10-4 g/L | pH 2; Suhu: 25 °C | (1) ACD |
Keterlarutan Jisim | 3.6 x 10-4 g/L | pH 3; Suhu: 25 °C | (1) ACD |
Keterlarutan Jisim | 3.6 x 10-4 g/L | pH 4; Suhu: 25 °C | (1) ACD |
Keterlarutan Jisim | 3.6 x 10-4 g/L | pH 5; Suhu: 25 °C | (1) ACD |
Keterlarutan Jisim | 3.6 x 10-4 g/L | pH 6; Suhu: 25 °C | (1) ACD |
Keterlarutan Jisim | 3.6 x 10-4 g/L | pH 7; Suhu: 25 °C | (1) ACD |
Keterlarutan Jisim | 3.6 x 10-4 g/L | pH 8; Suhu: 25 °C | (1) ACD |
Keterlarutan Jisim | 3.6 x 10-4 g/L | pH 9; Suhu: 25 °C | (1) ACD |
Keterlarutan Jisim | 3.6 x 10-4 g/L | pH 10; Suhu: 25 °C | (1) ACD |
Keterlarutan Jisim | 3.6 x 10-4 g/L | Air Tidak Penampan pH 7.00; Suhu: 25 °C | (1) ACD |
Keterlarutan Intrinsik Molar | 6.6 x 10-7 mol/L | Suhu: 25 °C | (1) ACD |
Keterlarutan Molar | 6.6 x 10-7 mol/L | pH 1; Suhu: 25 °C | (1) ACD |
Keterlarutan Molar | 6.6 x 10-7 mol/L | pH 2; Suhu: 25 °C | (1) ACD |
Keterlarutan Molar | 6.6 x 10-7 mol/L | pH 3; Suhu: 25 °C | (1) ACD |
Harta benda | Nilai | keadaan | Sumber |
Keterlarutan Molar | 6.6 x 10-7 mol/L | pH 4; Suhu: 25 °C | (1) ACD |
Keterlarutan Molar | 6.6 x 10-7 mol/L | pH 5; Suhu: 25 °C | (1) ACD |
Keterlarutan Molar | 6.6 x 10-7 mol/L | pH 6; Suhu: 25 °C | (1) ACD |
Keterlarutan Molar | 6.6 x 10-7 mol/L | pH 7; Suhu: 25 °C | (1) ACD |
Keterlarutan Molar | 6.6 x 10-7 mol/L | pH 8; Suhu: 25 °C | (1) ACD |
Keterlarutan Molar | 6.6 x 10-7 mol/L | pH 9; Suhu: 25 °C | (1) ACD |
Keterlarutan Molar | 6.7 x 10-7 mol/L | pH 10; Suhu: 25 °C | (1) ACD |
Keterlarutan Molar | 6.6 x 10-7 mol/L | Air Tidak Penampan pH 7.00; Suhu: 25 °C | (1) ACD |
Berat Molekul | 542.58 | ||
pKa | 12.51±0.60 | Suhu Paling Berasid: 25 °C | (1) ACD |
pKa | -4.38±0.60 | Suhu Paling Asas: 25 °C | (1) ACD |
Tekanan Wap | 3.73 x 10-20 Torr | Suhu: 25 °C | (1) ACD |
(1) Dikira menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Ketumpatan
Harta benda | Nilai | keadaan | Sumber |
Ketumpatan | 1.33±0.1 g/cm3 | Suhu: 20 °C; Akhbar: 760 Torr | (1) ACD |
Isipadu Molar | 404.9±7.0 cm3/mol | Suhu: 20 °C; Akhbar: 760 Torr | (1) ACD |
(1) Dikira menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
Harta benda | Nilai | keadaan | Sumber |
Bon Boleh Putar Bebas | 9 | (1) ACD | |
H Penerima | 9 | (1) ACD | |
H Penderma | 1 | (1) ACD | |
H Jumlah Penderma/Penerima | 10 | (1) ACD | |
logP | 4.839±0.618 | Suhu: 25 °C | (1) ACD |
Berat Molekul | 542.58 |
(1) Dikira menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Berkaitan Struktur
Harta benda | Nilai | keadaan | Sumber |
Kawasan Permukaan Kutub | 99.1 A2 | (1) ACD |
(1) Dikira menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
terma
Harta benda | Nilai | keadaan | Sumber |
Takat Didih | 692.9±65.0 °C | Akhbar: 760 Torr | (1) ACD |
Entalpi Pengewapan | 106.61±3.0 kJ/mol | Akhbar: 760 Torr | (1) ACD |
Titik Kilat | 372.8±34.3 °C | (1) ACD |
(1) Dikira menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectra tersedia
1H NMR
13C NMR