(benzylsulfamoyl)({[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl})amine

• ChemBase编号: 683289
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: S(=O)(=O)(NCc1c(n2c(ncc2)C)cccc1)NCc1ccccc1
• Canonical SMILES: Cc1nccn1c1ccccc1CNS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C18H20N4O2S/c1-15-19-11-12-22(15)18-10-6-5-9-17(18)14-21-25(23,24)20-13-16-7-3-2-4-8-16/h2-12,20-21H,13-14H2,1H3
• InChIKey: RVOMDINIOHWYSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)({[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl})amine
• IUPAC传统名: (benzylsulfamoyl)({[2-(2-methylimidazol-1-yl)phenyl]methyl})amine
• 别名: N-benzyl-N'-[2-(2-methyl-1H-imidazol-1-yl)benzyl]sulfamide

理论计算性质

JChem

• Acid pKa: 10.753916
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8396112
• LogD (pH = 7.4): 1.6574534
• Log P: 1.7912236
• 摩尔折射率: 108.2493 cm^3
• 极化性: 39.28477 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.88
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5