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

• ChemBase编号: 498329
• 分子式: C15H15FN2O
• 平均质量: 258.2908032
• 单一同位素质量: 258.11684133
• SMILES: c1(C(=O)N(C)C)c(c2cc(c(cc2)F)C)nccc1
• Canonical SMILES: CN(C(=O)c1cccnc1c1ccc(c(c1)C)F)C
• InChI: InChI=1S/C15H15FN2O/c1-10-9-11(6-7-13(10)16)14-12(5-4-8-17-14)15(19)18(2)3/h4-9H,1-3H3
• InChIKey: LZYHLYSCJQWSHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluoro-3-methylphenyl)-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 2-(4-fluoro-3-methylphenyl)-N,N-dimethylpyridine-3-carboxamide
• 别名: 2-(4-fluoro-3-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): 2.7394102
• LogD (pH = 7.4): 2.7427225
• Log P: 2.7427647
• 摩尔折射率: 72.7947 cm^3
• 极化性: 28.309319 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: 1.26
• LOG S: -2.16
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2