2-(2-hydroxy-5-methylphenyl)-1H-1,3-benzodiazole-6-carboxylic acid

• ChemBase编号: 819504
• 分子式: C15H12N2O3
• 平均质量: 268.26738
• 单一同位素质量: 268.08479225
• SMILES: c1(nc2c([nH]1)cc(C(=O)O)cc2)c1c(ccc(c1)C)O
• Canonical SMILES: Cc1ccc(c(c1)c1nc2c([nH]1)cc(cc2)C(=O)O)O
• InChI: InChI=1S/C15H12N2O3/c1-8-2-5-13(18)10(6-8)14-16-11-4-3-9(15(19)20)7-12(11)17-14/h2-7,18H,1H3,(H,16,17)(H,19,20)
• InChIKey: IQILPAYGZHKLIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxy-5-methylphenyl)-1H-1,3-benzodiazole-6-carboxylic acid
• IUPAC传统名: 2-(2-hydroxy-5-methylphenyl)-3H-1,3-benzodiazole-5-carboxylic acid
• 别名: 2-(2-hydroxy-5-methylphenyl)-1H-benzimidazole-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9688203
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3399837
• LogD (pH = 7.4): -0.10929848
• Log P: 1.8664427
• 摩尔折射率: 84.3484 cm^3
• 极化性: 29.611752 Å^3
• 极化表面积: 86.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.25
• LOG S: -3.36
• 极化表面积: 86.21 Å^2
• 可自由旋转的化学键: 2