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

• ChemBase编号: 441829
• 分子式: C13H15N3O4S
• 平均质量: 309.3409
• 单一同位素质量: 309.07832698
• SMILES: S(=O)(=O)(c1ccc(Cn2c(ncc2)C(=O)OCC)cc1)N
• Canonical SMILES: CCOC(=O)c1nccn1Cc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C13H15N3O4S/c1-2-20-13(17)12-15-7-8-16(12)9-10-3-5-11(6-4-10)21(14,18)19/h3-8H,2,9H2,1H3,(H2,14,18,19)
• InChIKey: KLNAPWUFFIIHRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.374552
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.945017
• LogD (pH = 7.4): 0.9463555
• Log P: 0.94678557
• 摩尔折射率: 76.9311 cm^3
• 极化性: 30.129108 Å^3
• 极化表面积: 104.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.53
• LOG S: -1.91
• 极化表面积: 104.28 Å^2
• 可自由旋转的化学键: 6