3-(3-chlorobenzoyl)-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: 329418
• 分子式: C26H26ClN3O5
• 平均质量: 495.95474
• 单一同位素质量: 495.15609863
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cc(Cl)ccc1)CC2)OC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccc(cc1)OC)CCN(CC2)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C26H26ClN3O5/c1-34-20-8-6-17(7-9-20)16-28-25(32)24-21-10-11-29(26(33)18-4-3-5-19(27)14-18)12-13-30(21)23(31)15-22(24)35-2/h3-9,14-15H,10-13,16H2,1-2H3,(H,28,32)
• InChIKey: XJODOOIBXFPXOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorobenzoyl)-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-(3-chlorobenzoyl)-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(3-chlorobenzoyl)-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: 14.496436
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8103976
• LogD (pH = 7.4): 1.8103985
• Log P: 1.8103985
• 摩尔折射率: 135.1119 cm^3
• 极化性: 50.45196 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -5.8
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 4