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

• ChemBase编号: 428303
• 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(Cc1cc(c(cc1C)OC)C)CC2)OC)C(=O)NCCCn1cncc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCCn1cncc1)CCN(CC2)Cc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C27H35N5O4/c1-19-15-23(35-3)20(2)14-21(19)17-30-10-6-22-26(24(36-4)16-25(33)32(22)13-12-30)27(34)29-7-5-9-31-11-8-28-18-31/h8,11,14-16,18H,5-7,9-10,12-13,17H2,1-4H3,(H,29,34)
• InChIKey: PNKSRPDEYNGUFK-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-2,5-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-2,5-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-2,5-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: 15.139726
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5183265
• LogD (pH = 7.4): 0.62647927
• Log P: 1.1190145
• 摩尔折射率: 142.2537 cm^3
• 极化性: 53.109863 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: 2.44
• LOG S: -4.97
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 7