(benzylsulfamoyl)(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)amine

• ChemBase编号: 795546
• 分子式: C14H20N4O2S2
• 平均质量: 340.4642
• 单一同位素质量: 340.1027679
• SMILES: S(=O)(=O)(NCc1ccccc1)NCCSCc1c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1CSCCNS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C14H20N4O2S2/c1-12-14(16-11-15-12)10-21-8-7-17-22(19,20)18-9-13-5-3-2-4-6-13/h2-6,11,17-18H,7-10H2,1H3,(H,15,16)
• InChIKey: DZLFTJKKXYBUJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)amine
• IUPAC传统名: (benzylsulfamoyl)(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)amine
• 别名: N-benzyl-N'-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)sulfamide

理论计算性质

JChem

• Acid pKa: 10.731065
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.40819818
• LogD (pH = 7.4): 0.32100913
• Log P: 0.37057942
• 摩尔折射率: 90.6131 cm^3
• 极化性: 35.775692 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.36
• LOG S: -2.84
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 7