2-[6-(2-fluoro-5-methoxyphenyl)pyridin-3-yl]acetic acid

• ChemBase编号: 481176
• 分子式: C14H12FNO3
• 平均质量: 261.2483832
• 单一同位素质量: 261.08012147
• SMILES: c1(c2ncc(CC(=O)O)cc2)c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1ccc(cn1)CC(=O)O)F
• InChI: InChI=1S/C14H12FNO3/c1-19-10-3-4-12(15)11(7-10)13-5-2-9(8-16-13)6-14(17)18/h2-5,7-8H,6H2,1H3,(H,17,18)
• InChIKey: NSFYXBYQMZJQQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-(2-fluoro-5-methoxyphenyl)pyridin-3-yl]acetic acid
• IUPAC传统名: [6-(2-fluoro-5-methoxyphenyl)pyridin-3-yl]acetic acid
• 别名: [6-(2-fluoro-5-methoxyphenyl)pyridin-3-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.8294723
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.62723935
• LogD (pH = 7.4): -0.8870427
• Log P: 1.9896601
• 摩尔折射率: 66.6525 cm^3
• 极化性: 26.75457 Å^3
• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -2.64
• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 4