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

• ChemBase编号: 415669
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: S(=O)(=O)(NCc1ccccc1)NCCc1nc(no1)Cc1ccccc1
• Canonical SMILES: O=S(=O)(NCc1ccccc1)NCCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H20N4O3S/c23-26(24,20-14-16-9-5-2-6-10-16)19-12-11-18-21-17(22-25-18)13-15-7-3-1-4-8-15/h1-10,19-20H,11-14H2
• InChIKey: PQMFYCMPJJPQPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.846363
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5553217
• LogD (pH = 7.4): 2.5539224
• Log P: 2.5553398
• 摩尔折射率: 99.849 cm^3
• 极化性: 38.682076 Å^3
• 极化表面积: 97.12 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: 5
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.86
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 7