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

• ChemBase编号: 427557
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: c1(c(=O)c(C(=O)NC(C)C)cn(c1)CC(C)C)C(=O)N1CCCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)N2CCCCCCC2)c(=O)c(c1)C(=O)NC(C)C)C
• InChI: InChI=1S/C21H33N3O3/c1-15(2)12-23-13-17(20(26)22-16(3)4)19(25)18(14-23)21(27)24-10-8-6-5-7-9-11-24/h13-16H,5-12H2,1-4H3,(H,22,26)
• InChIKey: RUENBOGXGWYKIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.393631
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6456172
• LogD (pH = 7.4): 2.6456184
• Log P: 2.6456184
• 摩尔折射率: 107.6498 cm^3
• 极化性: 41.097874 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: 1.63
• LOG S: -4.5
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 3