3-(2,6-dimethylhept-5-en-1-yl)-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 457962
• 分子式: C28H39N3O4
• 平均质量: 481.62696
• 单一同位素质量: 481.29405674
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CC(CCC=C(C)C)C)OC)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccccc1OC)CCN(CC2)CC(CCC=C(C)C)C
• InChI: InChI=1S/C28H39N3O4/c1-20(2)9-8-10-21(3)19-30-14-13-23-27(25(35-5)17-26(32)31(23)16-15-30)28(33)29-18-22-11-6-7-12-24(22)34-4/h6-7,9,11-12,17,21H,8,10,13-16,18-19H2,1-5H3,(H,29,33)
• InChIKey: WSLOCQSMNAYHER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,6-dimethylhept-5-en-1-yl)-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-(2,6-dimethylhept-5-en-1-yl)-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(2,6-dimethyl-5-hepten-1-yl)-9-methoxy-N-(2-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: 15.132542
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5157897
• LogD (pH = 7.4): 2.2845736
• Log P: 3.0293026
• 摩尔折射率: 142.9122 cm^3
• 极化性: 53.970444 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.79
• LOG S: -5.73
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 8