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

• ChemBase编号: 826019
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CC=C(C)C)OC)C(=O)NCCCn1cncc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCCn1cncc1)CCN(CC2)CC=C(C)C
• InChI: InChI=1S/C22H31N5O3/c1-17(2)5-10-25-11-6-18-21(19(30-3)15-20(28)27(18)14-13-25)22(29)24-7-4-9-26-12-8-23-16-26/h5,8,12,15-16H,4,6-7,9-11,13-14H2,1-3H3,(H,24,29)
• InChIKey: WPWHWEMKMYPQLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-3-(3-methylbut-2-en-1-yl)-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-(3-methylbut-2-en-1-yl)-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-(3-methyl-2-buten-1-yl)-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: 15.182235
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1226506
• LogD (pH = 7.4): -0.31807292
• Log P: -0.11338407
• 摩尔折射率: 120.2137 cm^3
• 极化性: 44.595222 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: 1.37
• LOG S: -3.42
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 7