2-{[(6-methoxypyridin-3-yl)carbamoyl]methyl}benzoic acid

• ChemBase编号: 226324
• 分子式: C15H14N2O4
• 平均质量: 286.28266
• 单一同位素质量: 286.09535694
• SMILES: C(=O)(Cc1c(C(=O)O)cccc1)Nc1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)NC(=O)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C15H14N2O4/c1-21-14-7-6-11(9-16-14)17-13(18)8-10-4-2-3-5-12(10)15(19)20/h2-7,9H,8H2,1H3,(H,17,18)(H,19,20)
• InChIKey: PVGDHEPWIVKOOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(6-methoxypyridin-3-yl)carbamoyl]methyl}benzoic acid
• IUPAC传统名: 2-{[(6-methoxypyridin-3-yl)carbamoyl]methyl}benzoic acid

登记号

• PubChem SID: 164282234
• PubChem CID: 71692271

理论计算性质

• Acid pKa: 3.8585181
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2695955
• LogD (pH = 7.4): -1.3158689
• Log P: 1.8196355
• 摩尔折射率: 77.5189 cm^3
• 极化性: 28.785269 Å^3
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds