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

• ChemBase编号: 574724
• 分子式: C15H11FN2O2
• 平均质量: 270.2584432
• 单一同位素质量: 270.08045582
• SMILES: c1(nc2c([nH]1)cc(C(=O)O)cc2)c1c(ccc(c1)C)F
• Canonical SMILES: Cc1ccc(c(c1)c1nc2c([nH]1)cc(cc2)C(=O)O)F
• InChI: InChI=1S/C15H11FN2O2/c1-8-2-4-11(16)10(6-8)14-17-12-5-3-9(15(19)20)7-13(12)18-14/h2-7H,1H3,(H,17,18)(H,19,20)
• InChIKey: KKDFNFRUTSGVHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9611826
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.77575
• LogD (pH = 7.4): 0.3249008
• Log P: 2.3659997
• 摩尔折射率: 82.5839 cm^3
• 极化性: 28.657179 Å^3
• 极化表面积: 65.98 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: 3
• 质子供体: 2
• Log P: 4.38
• LOG S: -4.91
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 2