2-{4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl}-1H-1,3-benzodiazole-6-carboxylic acid

• ChemBase编号: 410776
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(nc2c([nH]1)cc(C(=O)O)cc2)c1cc(c(cc1)OCCN(C)C)OCC
• Canonical SMILES: CCOc1cc(ccc1OCCN(C)C)c1nc2c([nH]1)cc(cc2)C(=O)O
• InChI: InChI=1S/C20H23N3O4/c1-4-26-18-12-13(6-8-17(18)27-10-9-23(2)3)19-21-15-7-5-14(20(24)25)11-16(15)22-19/h5-8,11-12H,4,9-10H2,1-3H3,(H,21,22)(H,24,25)
• InChIKey: FYPKBGQVUYNXBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9801686
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.06976995
• LogD (pH = 7.4): 0.25196317
• Log P: 0.25876662
• 摩尔折射率: 113.0204 cm^3
• 极化性: 41.166965 Å^3
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.45
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 8