3-(2-ethyl-1H-imidazol-1-yl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid

• ChemBase编号: 836248
• 分子式: C15H19N3O5S
• 平均质量: 353.39346
• 单一同位素质量: 353.10454172
• SMILES: S(=O)(=O)(c1cc(n2c(ncc2)CC)cc(C(=O)O)c1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)n1ccnc1CC)C(=O)O
• InChI: InChI=1S/C15H19N3O5S/c1-3-14-16-4-6-18(14)12-8-11(15(19)20)9-13(10-12)24(21,22)17-5-7-23-2/h4,6,8-10,17H,3,5,7H2,1-2H3,(H,19,20)
• InChIKey: JVNRFDGNDUTZMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• 别名: 3-(2-ethyl-1H-imidazol-1-yl)-5-{[(2-methoxyethyl)amino]sulfonyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6378276
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.31181777
• LogD (pH = 7.4): -0.9202919
• Log P: -0.29190177
• 摩尔折射率: 98.4283 cm^3
• 极化性: 34.91663 Å^3
• 极化表面积: 110.52 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: 6
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.15
• 极化表面积: 110.52 Å^2
• 可自由旋转的化学键: 7