3-[(1H-imidazol-2-ylmethyl)(methyl)sulfamoyl]-N-(3-methylbutan-2-yl)benzamide

• ChemBase编号: 495970
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: S(=O)(=O)(N(Cc1ncc[nH]1)C)c1cc(C(=O)NC(C(C)C)C)ccc1
• Canonical SMILES: CC(C(NC(=O)c1cccc(c1)S(=O)(=O)N(Cc1ncc[nH]1)C)C)C
• InChI: InChI=1S/C17H24N4O3S/c1-12(2)13(3)20-17(22)14-6-5-7-15(10-14)25(23,24)21(4)11-16-18-8-9-19-16/h5-10,12-13H,11H2,1-4H3,(H,18,19)(H,20,22)
• InChIKey: LGLGOGWPDPTPOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1H-imidazol-2-ylmethyl)(methyl)sulfamoyl]-N-(3-methylbutan-2-yl)benzamide
• IUPAC传统名: 3-[(1H-imidazol-2-ylmethyl)(methyl)sulfamoyl]-N-(3-methylbutan-2-yl)benzamide
• 别名: N-(1,2-dimethylpropyl)-3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 12.572882
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8216687
• LogD (pH = 7.4): 1.4173796
• Log P: 1.4409928
• 摩尔折射率: 97.0418 cm^3
• 极化性: 37.76054 Å^3
• 极化表面积: 95.16 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: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.59
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 6