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

• ChemBase编号: 468968
• 分子式: C23H25N3O5
• 平均质量: 423.4617
• 单一同位素质量: 423.17942092
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C#CC)CC2)OC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: CC#CC(=O)N1CCc2n(CC1)c(=O)cc(c2C(=O)NCc1ccc(cc1)OC)OC
• InChI: InChI=1S/C23H25N3O5/c1-4-5-20(27)25-11-10-18-22(19(31-3)14-21(28)26(18)13-12-25)23(29)24-15-16-6-8-17(30-2)9-7-16/h6-9,14H,10-13,15H2,1-3H3,(H,24,29)
• InChIKey: GXUQKVJLVQGALQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(but-2-ynoyl)-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-(but-2-ynoyl)-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(2-butynoyl)-9-methoxy-N-(4-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: 14.683856
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5939241
• LogD (pH = 7.4): 0.5939249
• Log P: 0.59392494
• 摩尔折射率: 118.2777 cm^3
• 极化性: 43.627098 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -4.68
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 4