2-(5-fluoro-2-methoxyphenyl)-6-methylpyridine-3-carboxylic acid

• ChemBase编号: 335725
• 分子式: C14H12FNO3
• 平均质量: 261.2483832
• 单一同位素质量: 261.08012147
• SMILES: c1(c(C(=O)O)ccc(n1)C)c1c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1c1nc(C)ccc1C(=O)O)F
• InChI: InChI=1S/C14H12FNO3/c1-8-3-5-10(14(17)18)13(16-8)11-7-9(15)4-6-12(11)19-2/h3-7H,1-2H3,(H,17,18)
• InChIKey: LCQSALVDPGMPSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methoxyphenyl)-6-methylpyridine-3-carboxylic acid
• IUPAC传统名: 2-(5-fluoro-2-methoxyphenyl)-6-methylpyridine-3-carboxylic acid
• 别名: 2-(5-fluoro-2-methoxyphenyl)-6-methylnicotinic acid

理论计算性质

JChem

• Acid pKa: 2.2700355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.76230973
• LogD (pH = 7.4): -0.7313791
• Log P: 1.7644584
• 摩尔折射率: 67.1926 cm^3
• 极化性: 26.662132 Å^3
• 极化表面积: 59.42 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: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -2.98
• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 3