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

• ChemBase编号: 729951
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: S(=O)(=O)(NCc1ccccc1)NCc1ccc(c2nc(on2)C)cc1
• Canonical SMILES: Cc1onc(n1)c1ccc(cc1)CNS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C17H18N4O3S/c1-13-20-17(21-24-13)16-9-7-15(8-10-16)12-19-25(22,23)18-11-14-5-3-2-4-6-14/h2-10,18-19H,11-12H2,1H3
• InChIKey: NKKAKSFDKRFWJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.579023
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4433956
• LogD (pH = 7.4): 2.4431362
• Log P: 2.443399
• 摩尔折射率: 106.3281 cm^3
• 极化性: 37.59092 Å^3
• 极化表面积: 97.12 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: 5
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.93
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 5