2-[6-(2,6-dimethoxyphenyl)pyridin-3-yl]acetic acid

• ChemBase编号: 759782
• 分子式: C15H15NO4
• 平均质量: 273.2839
• 单一同位素质量: 273.10010797
• SMILES: c1(c2ncc(CC(=O)O)cc2)c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1c1ccc(cn1)CC(=O)O)OC
• InChI: InChI=1S/C15H15NO4/c1-19-12-4-3-5-13(20-2)15(12)11-7-6-10(9-16-11)8-14(17)18/h3-7,9H,8H2,1-2H3,(H,17,18)
• InChIKey: HMEVVJHISQAKPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6848676
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20215793
• LogD (pH = 7.4): -1.2363862
• Log P: 1.8182343
• 摩尔折射率: 72.8993 cm^3
• 极化性: 29.607166 Å^3
• 极化表面积: 68.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -1.76
• 极化表面积: 68.65 Å^2
• 可自由旋转的化学键: 5