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

• ChemBase编号: 715209
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: n1c(onc1CCNS(=O)(=O)NCc1ccccc1)c1ccccc1
• Canonical SMILES: O=S(=O)(NCc1ccccc1)NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C17H18N4O3S/c22-25(23,19-13-14-7-3-1-4-8-14)18-12-11-16-20-17(24-21-16)15-9-5-2-6-10-15/h1-10,18-19H,11-13H2
• InChIKey: PQMKYXPECJDXCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.471004
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5925577
• LogD (pH = 7.4): 2.592225
• Log P: 2.592562
• 摩尔折射率: 105.788 cm^3
• 极化性: 37.674774 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: 2.7
• LOG S: -4.12
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 6