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

• ChemBase编号: 479959
• 分子式: C27H35N5O4
• 平均质量: 493.5979
• 单一同位素质量: 493.26890463
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(c(c(cc1)OC)C)C)CC2)OC)C(=O)NCCCn1cncc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCCn1cncc1)CCN(CC2)Cc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C27H35N5O4/c1-19-20(2)23(35-3)7-6-21(19)17-30-12-8-22-26(24(36-4)16-25(33)32(22)15-14-30)27(34)29-9-5-11-31-13-10-28-18-31/h6-7,10,13,16,18H,5,8-9,11-12,14-15,17H2,1-4H3,(H,29,34)
• InChIKey: JYUFXRINDGLNHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-3-[(4-methoxy-2,3-dimethylphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-9-methoxy-3-[(4-methoxy-2,3-dimethylphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-3-(4-methoxy-2,3-dimethylbenzyl)-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: 15.140861
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5214757
• LogD (pH = 7.4): 0.6244171
• Log P: 1.1190145
• 摩尔折射率: 142.2537 cm^3
• 极化性: 53.110096 Å^3
• 极化表面积: 88.93 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: 7
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.72
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 7