2-(4-carbamoyl-3-chlorophenyl)-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 457018
• 分子式: C15H14ClN3O2
• 平均质量: 303.74356
• 单一同位素质量: 303.07745438
• SMILES: c1(C(=O)N(C)C)c(c2cc(c(C(=O)N)cc2)Cl)nccc1
• Canonical SMILES: CN(C(=O)c1cccnc1c1ccc(c(c1)Cl)C(=O)N)C
• InChI: InChI=1S/C15H14ClN3O2/c1-19(2)15(21)11-4-3-7-18-13(11)9-5-6-10(14(17)20)12(16)8-9/h3-8H,1-2H3,(H2,17,20)
• InChIKey: YVSCMTZOBZKUBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-carbamoyl-3-chlorophenyl)-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 2-(4-carbamoyl-3-chlorophenyl)-N,N-dimethylpyridine-3-carboxamide
• 别名: 2-[4-(aminocarbonyl)-3-chlorophenyl]-N,N-dimethylnicotinamide

理论计算性质

JChem

• Acid pKa: 12.803419
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5393949
• LogD (pH = 7.4): 1.5413036
• Log P: 1.5413265
• 摩尔折射率: 81.4203 cm^3
• 极化性: 31.61894 Å^3
• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.25
• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 3