3-hydroxy-5-(2-methoxyquinolin-3-yl)benzoic acid

• ChemBase编号: 331302
• 分子式: C17H13NO4
• 平均质量: 295.28942
• 单一同位素质量: 295.0844579
• SMILES: n1c(c(c2cc(C(=O)O)cc(c2)O)cc2c1cccc2)OC
• Canonical SMILES: COc1nc2ccccc2cc1c1cc(O)cc(c1)C(=O)O
• InChI: InChI=1S/C17H13NO4/c1-22-16-14(9-10-4-2-3-5-15(10)18-16)11-6-12(17(20)21)8-13(19)7-11/h2-9,19H,1H3,(H,20,21)
• InChIKey: VGKVPSXYGVKLQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-5-(2-methoxyquinolin-3-yl)benzoic acid
• IUPAC传统名: 3-hydroxy-5-(2-methoxyquinolin-3-yl)benzoic acid
• 别名: 3-hydroxy-5-(2-methoxyquinolin-3-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.7591226
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.818293
• LogD (pH = 7.4): 0.27839977
• Log P: 3.4510489
• 摩尔折射率: 81.1293 cm^3
• 极化性: 33.351944 Å^3
• 极化表面积: 79.65 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: 5
• 质子供体: 2
• Log P: 3.4
• LOG S: -3.68
• 极化表面积: 79.65 Å^2
• 可自由旋转的化学键: 3