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

• ChemBase编号: 599260
• 分子式: C14H20N4O3S
• 平均质量: 324.3986
• 单一同位素质量: 324.12561152
• SMILES: S(=O)(=O)(N(Cc1nnc(o1)CC)CC)NCc1ccccc1
• Canonical SMILES: CCN(S(=O)(=O)NCc1ccccc1)Cc1nnc(o1)CC
• InChI: InChI=1S/C14H20N4O3S/c1-3-13-16-17-14(21-13)11-18(4-2)22(19,20)15-10-12-8-6-5-7-9-12/h5-9,15H,3-4,10-11H2,1-2H3
• InChIKey: JWECCBPLXGQDSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.606134
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.36368218
• LogD (pH = 7.4): 0.36344594
• Log P: 0.36368522
• 摩尔折射率: 84.8257 cm^3
• 极化性: 32.881844 Å^3
• 极化表面积: 88.33 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: 1
• Log P: 1.36
• LOG S: -2.73
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6