2-(2,3-dimethylphenyl)-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 821778
• 分子式: C16H18N2O
• 平均质量: 254.32692
• 单一同位素质量: 254.14191321
• SMILES: c1(C(=O)N(C)C)c(c2c(c(ccc2)C)C)nccc1
• Canonical SMILES: O=C(c1cccnc1c1cccc(c1C)C)N(C)C
• InChI: InChI=1S/C16H18N2O/c1-11-7-5-8-13(12(11)2)15-14(9-6-10-17-15)16(19)18(3)4/h5-10H,1-4H3
• InChIKey: DEHASCXINOAGCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethylphenyl)-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 2-(2,3-dimethylphenyl)-N,N-dimethylpyridine-3-carboxamide
• 别名: 2-(2,3-dimethylphenyl)-N,N-dimethylnicotinamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1117291
• LogD (pH = 7.4): 3.1134622
• Log P: 3.1134844
• 摩尔折射率: 77.6195 cm^3
• 极化性: 30.470444 Å^3
• 极化表面积: 33.2 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: 0
• Log P: 1.79
• LOG S: -2.58
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2