2-(2-fluoro-4-methylphenyl)-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 749166
• 分子式: C15H15FN2O
• 平均质量: 258.2908032
• 单一同位素质量: 258.11684133
• SMILES: c1(c(c2c(cc(cc2)C)F)nccc1)C(=O)N(C)C
• Canonical SMILES: Cc1ccc(c(c1)F)c1ncccc1C(=O)N(C)C
• InChI: InChI=1S/C15H15FN2O/c1-10-6-7-11(13(16)9-10)14-12(5-4-8-17-14)15(19)18(2)3/h4-9H,1-3H3
• InChIKey: RQWDELYEMMGACH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluoro-4-methylphenyl)-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 2-(2-fluoro-4-methylphenyl)-N,N-dimethylpyridine-3-carboxamide
• 别名: 2-(2-fluoro-4-methylphenyl)-N,N-dimethylnicotinamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7423637
• LogD (pH = 7.4): 2.7427597
• Log P: 2.7427647
• 摩尔折射率: 72.7947 cm^3
• 极化性: 28.31427 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: 1.84
• LOG S: -2.66
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2