N-(4-carbamoyl-2-methylphenyl)azocane-1-carboxamide

• ChemBase编号: 643441
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: C(=O)(Nc1c(cc(C(=O)N)cc1)C)N1CCCCCCC1
• Canonical SMILES: O=C(N1CCCCCCC1)Nc1ccc(cc1C)C(=O)N
• InChI: InChI=1S/C16H23N3O2/c1-12-11-13(15(17)20)7-8-14(12)18-16(21)19-9-5-3-2-4-6-10-19/h7-8,11H,2-6,9-10H2,1H3,(H2,17,20)(H,18,21)
• InChIKey: VTLQNYFCMCEHTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-carbamoyl-2-methylphenyl)azocane-1-carboxamide
• IUPAC传统名: N-(4-carbamoyl-2-methylphenyl)azocane-1-carboxamide
• 别名: N-[4-(aminocarbonyl)-2-methylphenyl]azocane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.95189
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.428327
• LogD (pH = 7.4): 2.4283268
• Log P: 2.428328
• 摩尔折射率: 84.8547 cm^3
• 极化性: 31.264835 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.4
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 2