4-(cyclopentylsulfamoyl)-N-(1H-imidazol-2-ylmethyl)benzamide

• ChemBase编号: 338252
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: S(=O)(=O)(NC1CCCC1)c1ccc(C(=O)NCc2ncc[nH]2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NC1CCCC1)NCc1ncc[nH]1
• InChI: InChI=1S/C16H20N4O3S/c21-16(19-11-15-17-9-10-18-15)12-5-7-14(8-6-12)24(22,23)20-13-3-1-2-4-13/h5-10,13,20H,1-4,11H2,(H,17,18)(H,19,21)
• InChIKey: QOKRXNHYQYZDNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopentylsulfamoyl)-N-(1H-imidazol-2-ylmethyl)benzamide
• IUPAC传统名: 4-(cyclopentylsulfamoyl)-N-(1H-imidazol-2-ylmethyl)benzamide
• 别名: 4-[(cyclopentylamino)sulfonyl]-N-(1H-imidazol-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.885842
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.2778295
• LogD (pH = 7.4): 0.8848645
• Log P: 0.91114044
• 摩尔折射率: 90.3953 cm^3
• 极化性: 35.21021 Å^3
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.11
• LOG S: -2.69
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 5