(benzylsulfamoyl)(methyl){[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 772035
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: S(=O)(=O)(N(Cc1nc(no1)CC(C)C)C)NCc1ccccc1
• Canonical SMILES: CC(Cc1noc(n1)CN(S(=O)(=O)NCc1ccccc1)C)C
• InChI: InChI=1S/C15H22N4O3S/c1-12(2)9-14-17-15(22-18-14)11-19(3)23(20,21)16-10-13-7-5-4-6-8-13/h4-8,12,16H,9-11H2,1-3H3
• InChIKey: SIRXRZGZNHCBRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)(methyl){[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: (benzylsulfamoyl)(methyl){[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N'-benzyl-N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylsulfamide

理论计算性质

JChem

• Acid pKa: 10.703957
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1711664
• LogD (pH = 7.4): 2.1709719
• Log P: 2.1711688
• 摩尔折射率: 89.1009 cm^3
• 极化性: 34.714226 Å^3
• 极化表面积: 88.33 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: 1
• Log P: 1.71
• LOG S: -3.13
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6