N-[(3-fluorophenyl)methyl]-3-{[3-(2-hydroxyethoxy)phenyl]methyl}-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 318246
• 分子式: C27H30FN3O5
• 平均质量: 495.5426032
• 单一同位素质量: 495.2169493
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(OCCO)ccc1)OC)C(=O)NCc1cc(F)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCc2n(CC1)c(=O)cc(c2C(=O)NCc1cccc(c1)F)OC
• InChI: InChI=1S/C27H30FN3O5/c1-35-24-16-25(33)31-11-10-30(18-20-5-3-7-22(15-20)36-13-12-32)9-8-23(31)26(24)27(34)29-17-19-4-2-6-21(28)14-19/h2-7,14-16,32H,8-13,17-18H2,1H3,(H,29,34)
• InChIKey: MXLTVQUAFOVAMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluorophenyl)methyl]-3-{[3-(2-hydroxyethoxy)phenyl]methyl}-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: N-[(3-fluorophenyl)methyl]-3-{[3-(2-hydroxyethoxy)phenyl]methyl}-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-(3-fluorobenzyl)-3-[3-(2-hydroxyethoxy)benzyl]-9-methoxy-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 14.370033
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.43358257
• LogD (pH = 7.4): 1.0759672
• Log P: 1.302358
• 摩尔折射率: 136.4867 cm^3
• 极化性: 51.221138 Å^3
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.47
• LOG S: -4.3
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 8