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

• ChemBase编号: 775889
• 分子式: C25H32ClN3O3
• 平均质量: 457.99288
• 单一同位素质量: 457.21321958
• SMILES: c1(c(=O)c(C(=O)NC(c2ccc(cc2)Cl)C)cn(c1)CC(C)C)C(=O)N1CCCCCC1
• Canonical SMILES: CC(c1ccc(cc1)Cl)NC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)N1CCCCCC1
• InChI: InChI=1S/C25H32ClN3O3/c1-17(2)14-28-15-21(24(31)27-18(3)19-8-10-20(26)11-9-19)23(30)22(16-28)25(32)29-12-6-4-5-7-13-29/h8-11,15-18H,4-7,12-14H2,1-3H3,(H,27,31)
• InChIKey: PTFJCDBAVPRPAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.614534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1727586
• LogD (pH = 7.4): 4.172759
• Log P: 4.1727595
• 摩尔折射率: 127.7176 cm^3
• 极化性: 48.872513 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: 3.22
• LOG S: -6.68
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5