2-{3-[(diethylamino)methyl]-4-methoxyphenyl}-1H-1,3-benzodiazole-6-carboxylic acid

• ChemBase编号: 388822
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(nc2c([nH]1)cc(C(=O)O)cc2)c1cc(c(cc1)OC)CN(CC)CC
• Canonical SMILES: CCN(Cc1cc(ccc1OC)c1nc2c([nH]1)cc(cc2)C(=O)O)CC
• InChI: InChI=1S/C20H23N3O3/c1-4-23(5-2)12-15-10-13(7-9-18(15)26-3)19-21-16-8-6-14(20(24)25)11-17(16)22-19/h6-11H,4-5,12H2,1-3H3,(H,21,22)(H,24,25)
• InChIKey: HZDDKPFEQJPIDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(diethylamino)methyl]-4-methoxyphenyl}-1H-1,3-benzodiazole-6-carboxylic acid
• IUPAC传统名: 2-{3-[(diethylamino)methyl]-4-methoxyphenyl}-3H-1,3-benzodiazole-5-carboxylic acid
• 别名: 2-{3-[(diethylamino)methyl]-4-methoxyphenyl}-1H-benzimidazole-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9775305
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.52308065
• LogD (pH = 7.4): 0.68890727
• Log P: 0.69684005
• 摩尔折射率: 111.8294 cm^3
• 极化性: 40.49845 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.8
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7