2-[5-methoxy-2-(prop-2-yn-1-yloxy)phenyl]-1H-1,3-benzodiazole-6-carboxylic acid

• ChemBase编号: 468372
• 分子式: C18H14N2O4
• 平均质量: 322.31476
• 单一同位素质量: 322.09535694
• SMILES: c1(nc2c([nH]1)cc(C(=O)O)cc2)c1c(ccc(c1)OC)OCC#C
• Canonical SMILES: C#CCOc1ccc(cc1c1nc2c([nH]1)cc(cc2)C(=O)O)OC
• InChI: InChI=1S/C18H14N2O4/c1-3-8-24-16-7-5-12(23-2)10-13(16)17-19-14-6-4-11(18(21)22)9-15(14)20-17/h1,4-7,9-10H,8H2,2H3,(H,19,20)(H,21,22)
• InChIKey: HVHSBQIKARYBBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-methoxy-2-(prop-2-yn-1-yloxy)phenyl]-1H-1,3-benzodiazole-6-carboxylic acid
• IUPAC传统名: 2-[5-methoxy-2-(prop-2-yn-1-yloxy)phenyl]-3H-1,3-benzodiazole-5-carboxylic acid
• 别名: 2-[5-methoxy-2-(prop-2-yn-1-yloxy)phenyl]-1H-benzimidazole-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9647543
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0371896
• LogD (pH = 7.4): -0.41156217
• Log P: 1.5972934
• 摩尔折射率: 97.8329 cm^3
• 极化性: 34.862076 Å^3
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.85
• LOG S: -4.84
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 6