4-(2-methoxypyridin-3-yl)-3-methylbenzoic acid

• ChemBase编号: 381474
• 分子式: C14H13NO3
• 平均质量: 243.25792
• 单一同位素质量: 243.08954328
• SMILES: c1(c2c(nccc2)OC)c(cc(C(=O)O)cc1)C
• Canonical SMILES: COc1ncccc1c1ccc(cc1C)C(=O)O
• InChI: InChI=1S/C14H13NO3/c1-9-8-10(14(16)17)5-6-11(9)12-4-3-7-15-13(12)18-2/h3-8H,1-2H3,(H,16,17)
• InChIKey: MGDHVIJPWSQAGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxypyridin-3-yl)-3-methylbenzoic acid
• IUPAC传统名: 4-(2-methoxypyridin-3-yl)-3-methylbenzoic acid
• 别名: 4-(2-methoxypyridin-3-yl)-3-methylbenzoic acid

理论计算性质

JChem

• Acid pKa: 4.0017557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4771886
• LogD (pH = 7.4): -0.16214822
• Log P: 2.7933483
• 摩尔折射率: 68.1114 cm^3
• 极化性: 26.989033 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: 3.27
• LOG S: -3.77
• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 3