(benzylsulfamoyl)[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]amine

• ChemBase编号: 501932
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: S(=O)(=O)(NC(Cn1cncc1)C(C)(C)C)NCc1ccccc1
• Canonical SMILES: O=S(=O)(NC(C(C)(C)C)Cn1cncc1)NCc1ccccc1
• InChI: InChI=1S/C16H24N4O2S/c1-16(2,3)15(12-20-10-9-17-13-20)19-23(21,22)18-11-14-7-5-4-6-8-14/h4-10,13,15,18-19H,11-12H2,1-3H3
• InChIKey: VRKFPCSMMIYDPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]amine
• IUPAC传统名: (benzylsulfamoyl)[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]amine
• 别名: N-benzyl-N'-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]sulfamide

理论计算性质

JChem

• Acid pKa: 10.104744
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2380898
• LogD (pH = 7.4): 1.7016839
• Log P: 1.7695193
• 摩尔折射率: 91.0006 cm^3
• 极化性: 36.462353 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.45
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6