5-(azepane-1-carbonyl)-N-(2-methylpropyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 451102
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC(C)C)C(=O)N1CCCCCC1
• Canonical SMILES: CC(CNC(=O)c1cn(cc(c1=O)C(=O)N1CCCCCC1)C(C)C)C
• InChI: InChI=1S/C20H31N3O3/c1-14(2)11-21-19(25)16-12-23(15(3)4)13-17(18(16)24)20(26)22-9-7-5-6-8-10-22/h12-15H,5-11H2,1-4H3,(H,21,25)
• InChIKey: DSDMEAROXZJRSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.53623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2010486
• LogD (pH = 7.4): 2.2010496
• Log P: 2.2010498
• 摩尔折射率: 103.0488 cm^3
• 极化性: 39.259174 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.07
• LOG S: -4.58
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 3