5-(azocane-1-carbonyl)-N-methyl-1-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 834595
• 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)CCC(C)C)C(=O)NC)C(=O)N1CCCCCCC1
• Canonical SMILES: CNC(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C20H31N3O3/c1-15(2)9-12-22-13-16(19(25)21-3)18(24)17(14-22)20(26)23-10-7-5-4-6-8-11-23/h13-15H,4-12H2,1-3H3,(H,21,25)
• InChIKey: PECCFNIAIWFZAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azocane-1-carbonyl)-N-methyl-1-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azocane-1-carbonyl)-N-methyl-1-(3-methylbutyl)-4-oxopyridine-3-carboxamide
• 别名: 5-(1-azocanylcarbonyl)-N-methyl-1-(3-methylbutyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.57705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2388494
• LogD (pH = 7.4): 2.2388504
• Log P: 2.2388504
• 摩尔折射率: 103.1604 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: 1.32
• LOG S: -4.37
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4