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

• ChemBase编号: 366903
• 分子式: C27H31N3O4
• 平均质量: 461.55274
• 单一同位素质量: 461.23145649
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(cc1)C)OC)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccccc1OC)CCN(CC2)Cc1ccc(cc1)C
• InChI: InChI=1S/C27H31N3O4/c1-19-8-10-20(11-9-19)18-29-13-12-22-26(24(34-3)16-25(31)30(22)15-14-29)27(32)28-17-21-6-4-5-7-23(21)33-2/h4-11,16H,12-15,17-18H2,1-3H3,(H,28,32)
• InChIKey: WCMZUDXCBQEUCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-[(2-methoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]-7-oxo-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]-3-[(4-methylphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-(2-methoxybenzyl)-3-(4-methylbenzyl)-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: 15.0619955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3132252
• LogD (pH = 7.4): 1.9740144
• Log P: 2.3631794
• 摩尔折射率: 135.0192 cm^3
• 极化性: 50.834908 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.7
• LOG S: -4.79
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5