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

• ChemBase编号: 348886
• 分子式: C26H28ClN3O4
• 平均质量: 481.97122
• 单一同位素质量: 481.17683407
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(Cl)cc1)OC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccc(cc1)OC)CCN(CC2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C26H28ClN3O4/c1-33-21-9-5-18(6-10-21)16-28-26(32)25-22-11-12-29(17-19-3-7-20(27)8-4-19)13-14-30(22)24(31)15-23(25)34-2/h3-10,15H,11-14,16-17H2,1-2H3,(H,28,32)
• InChIKey: LLVINCGFUCECRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-chlorophenyl)methyl]-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-[(4-chlorophenyl)methyl]-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(4-chlorobenzyl)-9-methoxy-N-(4-methoxybenzyl)-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: 14.975853
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1638362
• LogD (pH = 7.4): 2.3624134
• Log P: 2.4538028
• 摩尔折射率: 134.7828 cm^3
• 极化性: 50.94251 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: 3.91
• LOG S: -4.85
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5