5-(azepane-1-carbonyl)-N-[(2,3-dimethoxyphenyl)methyl]-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 671269
• 分子式: C26H35N3O5
• 平均质量: 469.5732
• 单一同位素质量: 469.25767124
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1c(c(OC)ccc1)OC)C(=O)N1CCCCCC1
• Canonical SMILES: COc1c(CNC(=O)c2cn(CC(C)C)cc(c2=O)C(=O)N2CCCCCC2)cccc1OC
• InChI: InChI=1S/C26H35N3O5/c1-18(2)15-28-16-20(23(30)21(17-28)26(32)29-12-7-5-6-8-13-29)25(31)27-14-19-10-9-11-22(33-3)24(19)34-4/h9-11,16-18H,5-8,12-15H2,1-4H3,(H,27,31)
• InChIKey: CVDGADXUVGDTFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepane-1-carbonyl)-N-[(2,3-dimethoxyphenyl)methyl]-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azepane-1-carbonyl)-N-[(2,3-dimethoxyphenyl)methyl]-1-(2-methylpropyl)-4-oxopyridine-3-carboxamide
• 别名: 5-(1-azepanylcarbonyl)-N-(2,3-dimethoxybenzyl)-1-isobutyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.023593
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8367963
• LogD (pH = 7.4): 2.8367972
• Log P: 2.8367972
• 摩尔折射率: 131.4204 cm^3
• 极化性: 50.212055 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -5.08
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5