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

• ChemBase编号: 565210
• 分子式: C26H33N5O3
• 平均质量: 463.57192
• 单一同位素质量: 463.25833994
• SMILES: c12c(c(cc(=O)n1CCN(Cc1cc(cc(c1)C)C)CC2)OC)C(=O)NCCCn1cncc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCCn1cncc1)CCN(CC2)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C26H33N5O3/c1-19-13-20(2)15-21(14-19)17-29-9-5-22-25(23(34-3)16-24(32)31(22)12-11-29)26(33)28-6-4-8-30-10-7-27-18-30/h7,10,13-16,18H,4-6,8-9,11-12,17H2,1-3H3,(H,28,33)
• InChIKey: DLYYDBKMBDUOQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,5-dimethylphenyl)methyl]-N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-[(3,5-dimethylphenyl)methyl]-N-[3-(imidazol-1-yl)propyl]-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(3,5-dimethylbenzyl)-N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-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: 15.254997
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5094603
• LogD (pH = 7.4): 0.67974454
• Log P: 1.2766857
• 摩尔折射率: 135.7905 cm^3
• 极化性: 50.584057 Å^3
• 极化表面积: 79.7 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: 6
• 质子供体: 1
• Log P: 2.57
• LOG S: -5.07
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 7