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

• ChemBase编号: 363511
• 分子式: C12H16N4O3S2
• 平均质量: 328.41044
• 单一同位素质量: 328.06638239
• SMILES: S(=O)(=O)(NCc1nc(no1)CSC)NCc1ccccc1
• Canonical SMILES: CSCc1noc(n1)CNS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C12H16N4O3S2/c1-20-9-11-15-12(19-16-11)8-14-21(17,18)13-7-10-5-3-2-4-6-10/h2-6,13-14H,7-9H2,1H3
• InChIKey: GFSOFNALMRWMJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.394897
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1096617
• LogD (pH = 7.4): 1.0720752
• Log P: 1.1101669
• 摩尔折射率: 82.9079 cm^3
• 极化性: 32.361797 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: 0.98
• LOG S: -2.43
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 6