9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-3-(4-phenylbutan-2-yl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 756877
• 分子式: C29H35N3O4
• 平均质量: 489.6059
• 单一同位素质量: 489.26275662
• SMILES: c12c(c(cc(=O)n1CCN(CC2)C(CCc1ccccc1)C)OC)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccccc1OC)CCN(CC2)C(CCc1ccccc1)C
• InChI: InChI=1S/C29H35N3O4/c1-21(13-14-22-9-5-4-6-10-22)31-16-15-24-28(26(36-3)19-27(33)32(24)18-17-31)29(34)30-20-23-11-7-8-12-25(23)35-2/h4-12,19,21H,13-18,20H2,1-3H3,(H,30,34)
• InChIKey: OGXCPMLBECYYJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-3-(4-phenylbutan-2-yl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-3-(4-phenylbutan-2-yl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-(2-methoxybenzyl)-3-(1-methyl-3-phenylpropyl)-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: 15.15365
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49851748
• LogD (pH = 7.4): 2.2661934
• Log P: 2.999563
• 摩尔折射率: 143.7528 cm^3
• 极化性: 54.522736 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 4.09
• LOG S: -5.17
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7