5-(azocane-1-carbonyl)-N-ethyl-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 846572
• 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)CC(C)C)C(=O)NCC)C(=O)N1CCCCCCC1
• Canonical SMILES: CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C20H31N3O3/c1-4-21-19(25)16-13-22(12-15(2)3)14-17(18(16)24)20(26)23-10-8-6-5-7-9-11-23/h13-15H,4-12H2,1-3H3,(H,21,25)
• InChIKey: GUGREGNWBSHGFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.467416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2290423
• LogD (pH = 7.4): 2.2290432
• Log P: 2.2290432
• 摩尔折射率: 103.231 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: -4.08
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 3