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

• ChemBase编号: 384134
• 分子式: C12H16N4O4S
• 平均质量: 312.34484
• 单一同位素质量: 312.08922601
• SMILES: S(=O)(=O)(NCc1nc(on1)COC)NCc1ccccc1
• Canonical SMILES: COCc1onc(n1)CNS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C12H16N4O4S/c1-19-9-12-15-11(16-20-12)8-14-21(17,18)13-7-10-5-3-2-4-6-10/h2-6,13-14H,7-9H2,1H3
• InChIKey: WHWVUERZERQANZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.684625
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.32861292
• LogD (pH = 7.4): 0.30882502
• Log P: 0.32887226
• 摩尔折射率: 76.8811 cm^3
• 极化性: 30.032013 Å^3
• 极化表面积: 106.35 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: 6
• 质子供体: 2
• Log P: 0.18
• LOG S: -2.94
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 6