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

• ChemBase编号: 783284
• 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)C(CC)C)C(=O)NCc1cc(c(cc1)OC)OC)C(=O)N1CCCCCC1
• Canonical SMILES: CCC(n1cc(C(=O)NCc2ccc(c(c2)OC)OC)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C26H35N3O5/c1-5-18(2)29-16-20(24(30)21(17-29)26(32)28-12-8-6-7-9-13-28)25(31)27-15-19-10-11-22(33-3)23(14-19)34-4/h10-11,14,16-18H,5-9,12-13,15H2,1-4H3,(H,27,31)
• InChIKey: POIKYICWYYUEJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepane-1-carbonyl)-1-(butan-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azepane-1-carbonyl)-N-[(3,4-dimethoxyphenyl)methyl]-4-oxo-1-(sec-butyl)pyridine-3-carboxamide
• 别名: 5-(1-azepanylcarbonyl)-1-sec-butyl-N-(3,4-dimethoxybenzyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 2.8883984
• LogD (pH = 7.4): 2.8883994
• Log P: 2.8883996
• 摩尔折射率: 131.3676 cm^3
• 极化性: 50.21182 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
• Acid pKa: 15.025936
• 质子受体: 6
• 质子供体: 1

Provided by Chembridge

• Log P: 1.77
• LOG S: -5.03
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1