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

• ChemBase编号: 393483
• 分子式: C15H15FN2O2
• 平均质量: 274.2902032
• 单一同位素质量: 274.11175595
• SMILES: c1(C(=O)N(C)C)c(c2cc(c(cc2)OC)F)nccc1
• Canonical SMILES: COc1ccc(cc1F)c1ncccc1C(=O)N(C)C
• InChI: InChI=1S/C15H15FN2O2/c1-18(2)15(19)11-5-4-8-17-14(11)10-6-7-13(20-3)12(16)9-10/h4-9H,1-3H3
• InChIKey: PPRYYPQZWNLFCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.068766
• LogD (pH = 7.4): 2.0716355
• Log P: 2.0716722
• 摩尔折射率: 74.2167 cm^3
• 极化性: 29.065905 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 0.66
• LOG S: -1.76
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3