ethyl 1-[2-(4-sulfamoylphenyl)ethyl]-1H-imidazole-2-carboxylate

• ChemBase编号: 630799
• 分子式: C14H17N3O4S
• 平均质量: 323.36748
• 单一同位素质量: 323.09397704
• SMILES: S(=O)(=O)(c1ccc(CCn2c(ncc2)C(=O)OCC)cc1)N
• Canonical SMILES: CCOC(=O)c1nccn1CCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C14H17N3O4S/c1-2-21-14(18)13-16-8-10-17(13)9-7-11-3-5-12(6-4-11)22(15,19)20/h3-6,8,10H,2,7,9H2,1H3,(H2,15,19,20)
• InChIKey: KBFDXOXWKJQVRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(4-sulfamoylphenyl)ethyl]-1H-imidazole-2-carboxylate
• IUPAC传统名: ethyl 1-[2-(4-sulfamoylphenyl)ethyl]imidazole-2-carboxylate
• 别名: ethyl 1-{2-[4-(aminosulfonyl)phenyl]ethyl}-1H-imidazole-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.391546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2335193
• LogD (pH = 7.4): 1.2350304
• Log P: 1.2354468
• 摩尔折射率: 81.6861 cm^3
• 极化性: 31.884325 Å^3
• 极化表面积: 104.28 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: 1
• Log P: 0.94
• LOG S: -2.36
• 极化表面积: 104.28 Å^2
• 可自由旋转的化学键: 7