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

• ChemBase编号: 599691
• 分子式: C16H16N4O3S
• 平均质量: 344.38824
• 单一同位素质量: 344.09431139
• SMILES: S(=O)(=O)(NCc1oc(nn1)c1ccccc1)NCc1ccccc1
• Canonical SMILES: O=S(=O)(NCc1nnc(o1)c1ccccc1)NCc1ccccc1
• InChI: InChI=1S/C16H16N4O3S/c21-24(22,17-11-13-7-3-1-4-8-13)18-12-15-19-20-16(23-15)14-9-5-2-6-10-14/h1-10,17-18H,11-12H2
• InChIKey: UCSDWFOUPVHWSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.7892275
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.98417324
• LogD (pH = 7.4): 0.9690153
• Log P: 0.9843709
• 摩尔折射率: 101.2144 cm^3
• 极化性: 35.83611 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: 1.13
• LOG S: -2.68
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 5