N-(1-hydroxy-2-methylpropan-2-yl)-4-{[1-(1H-imidazol-2-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 512809
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: S(=O)(=O)(NC(c1ncc[nH]1)C)c1ccc(C(=O)NC(CO)(C)C)cc1
• Canonical SMILES: OCC(NC(=O)c1ccc(cc1)S(=O)(=O)NC(c1ncc[nH]1)C)(C)C
• InChI: InChI=1S/C16H22N4O4S/c1-11(14-17-8-9-18-14)20-25(23,24)13-6-4-12(5-7-13)15(22)19-16(2,3)10-21/h4-9,11,20-21H,10H2,1-3H3,(H,17,18)(H,19,22)
• InChIKey: XQIGWRNBWUZOTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxy-2-methylpropan-2-yl)-4-{[1-(1H-imidazol-2-yl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N-(1-hydroxy-2-methylpropan-2-yl)-4-{[1-(1H-imidazol-2-yl)ethyl]sulfamoyl}benzamide
• 别名: N-(2-hydroxy-1,1-dimethylethyl)-4-({[1-(1H-imidazol-2-yl)ethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.862545
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.4526018
• LogD (pH = 7.4): 0.11044095
• Log P: 0.13225248
• 摩尔折射率: 93.8253 cm^3
• 极化性: 36.584328 Å^3
• 极化表面积: 124.18 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: 4
• Log P: 0.17
• LOG S: -3.33
• 极化表面积: 124.18 Å^2
• 可自由旋转的化学键: 6