2-(5-fluoro-2-methoxyphenyl)-4,6-dimethylpyridine-3-carboxamide

• ChemBase编号: 619159
• 分子式: C15H15FN2O2
• 平均质量: 274.2902032
• 单一同位素质量: 274.11175595
• SMILES: c1(c(c(cc(n1)C)C)C(=O)N)c1c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1c1nc(C)cc(c1C(=O)N)C)F
• InChI: InChI=1S/C15H15FN2O2/c1-8-6-9(2)18-14(13(8)15(17)19)11-7-10(16)4-5-12(11)20-3/h4-7H,1-3H3,(H2,17,19)
• InChIKey: GMTNXZFICNWVTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methoxyphenyl)-4,6-dimethylpyridine-3-carboxamide
• IUPAC传统名: 2-(5-fluoro-2-methoxyphenyl)-4,6-dimethylpyridine-3-carboxamide
• 别名: 2-(5-fluoro-2-methoxyphenyl)-4,6-dimethylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.675056
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2446294
• LogD (pH = 7.4): 2.2687945
• Log P: 2.2691116
• 摩尔折射率: 74.056 cm^3
• 极化性: 28.919329 Å^3
• 极化表面积: 65.21 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: 1.77
• LOG S: -2.71
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 3