5-(azepane-1-carbonyl)-N-(2H-1,3-benzodioxol-5-ylmethyl)-1-(butan-2-yl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 752851
• 分子式: C25H31N3O5
• 平均质量: 453.53074
• 单一同位素质量: 453.22637111
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCc1cc2c(OCO2)cc1)C(=O)N1CCCCCC1
• Canonical SMILES: CCC(n1cc(C(=O)NCc2ccc3c(c2)OCO3)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C25H31N3O5/c1-3-17(2)28-14-19(23(29)20(15-28)25(31)27-10-6-4-5-7-11-27)24(30)26-13-18-8-9-21-22(12-18)33-16-32-21/h8-9,12,14-15,17H,3-7,10-11,13,16H2,1-2H3,(H,26,30)
• InChIKey: LDDWHXQRPBEHSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepane-1-carbonyl)-N-(2H-1,3-benzodioxol-5-ylmethyl)-1-(butan-2-yl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azepane-1-carbonyl)-N-(2H-1,3-benzodioxol-5-ylmethyl)-4-oxo-1-(sec-butyl)pyridine-3-carboxamide
• 别名: 5-(1-azepanylcarbonyl)-N-(1,3-benzodioxol-5-ylmethyl)-1-sec-butyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.903275
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8269746
• LogD (pH = 7.4): 2.8269756
• Log P: 2.8269756
• 摩尔折射率: 124.2081 cm^3
• 极化性: 47.64986 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: 1.67
• LOG S: -4.62
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5