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

• ChemBase编号: 468627
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(N(C)C)cc1)OC)C(=O)NCc1cc(OC)ccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cccc(c1)OC)CCN(CC2)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C28H34N4O4/c1-30(2)22-10-8-20(9-11-22)19-31-13-12-24-27(25(36-4)17-26(33)32(24)15-14-31)28(34)29-18-21-6-5-7-23(16-21)35-3/h5-11,16-17H,12-15,18-19H2,1-4H3,(H,29,34)
• InChIKey: HCVRTECBDMKNDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(dimethylamino)phenyl]methyl}-9-methoxy-N-[(3-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-(dimethylamino)phenyl]methyl}-9-methoxy-N-[(3-methoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-[4-(dimethylamino)benzyl]-9-methoxy-N-(3-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: 15.08539
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.1313852
• LogD (pH = 7.4): 1.5550174
• Log P: 1.957802
• 摩尔折射率: 144.4066 cm^3
• 极化性: 53.893154 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.9
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5