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

• ChemBase编号: 355468
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: S(=O)(=O)(NCc1nc(on1)Cc1ccccc1)NCc1ccccc1
• Canonical SMILES: O=S(=O)(NCc1noc(n1)Cc1ccccc1)NCc1ccccc1
• InChI: InChI=1S/C17H18N4O3S/c22-25(23,18-12-15-9-5-2-6-10-15)19-13-16-20-17(24-21-16)11-14-7-3-1-4-8-14/h1-10,18-19H,11-13H2
• InChIKey: OGFLPDWVUAUDCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.768404
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3643456
• LogD (pH = 7.4): 2.3479505
• Log P: 2.3645594
• 摩尔折射率: 95.1496 cm^3
• 极化性: 36.921078 Å^3
• 极化表面积: 97.12 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: 2
• Log P: 2.12
• LOG S: -3.62
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 6