2-(3-methoxy-4-methylphenyl)-1H-1,3-benzodiazole-6-carboxylic acid

• ChemBase编号: 658916
• 分子式: C16H14N2O3
• 平均质量: 282.29396
• 单一同位素质量: 282.10044232
• SMILES: c1(nc2c([nH]1)cc(C(=O)O)cc2)c1cc(c(cc1)C)OC
• Canonical SMILES: COc1cc(ccc1C)c1nc2c([nH]1)cc(cc2)C(=O)O
• InChI: InChI=1S/C16H14N2O3/c1-9-3-4-10(8-14(9)21-2)15-17-12-6-5-11(16(19)20)7-13(12)18-15/h3-8H,1-2H3,(H,17,18)(H,19,20)
• InChIKey: CFKVMPABEGZSFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxy-4-methylphenyl)-1H-1,3-benzodiazole-6-carboxylic acid
• IUPAC传统名: 2-(3-methoxy-4-methylphenyl)-3H-1,3-benzodiazole-5-carboxylic acid
• 别名: 2-(3-methoxy-4-methylphenyl)-1H-benzimidazole-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9811194
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5175625
• LogD (pH = 7.4): 0.0979269
• Log P: 1.8931153
• 摩尔折射率: 88.8307 cm^3
• 极化性: 31.524576 Å^3
• 极化表面积: 75.21 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: 2
• Log P: 4.24
• LOG S: -4.88
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 3