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

• ChemBase编号: 336962
• 分子式: C24H30ClN3O3
• 平均质量: 443.9663
• 单一同位素质量: 443.19756952
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1cc(Cl)ccc1)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCc2cccc(c2)Cl)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C24H30ClN3O3/c1-17(2)14-27-15-20(23(30)26-13-18-8-7-9-19(25)12-18)22(29)21(16-27)24(31)28-10-5-3-4-6-11-28/h7-9,12,15-17H,3-6,10-11,13-14H2,1-2H3,(H,26,30)
• InChIKey: USLRMPXOTUREQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.630027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7561836
• LogD (pH = 7.4): 3.7561846
• Log P: 3.7561846
• 摩尔折射率: 123.2988 cm^3
• 极化性: 47.035477 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -6.45
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5