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

• ChemBase编号: 459199
• 分子式: C14H18N4O4S
• 平均质量: 338.38212
• 单一同位素质量: 338.10487608
• SMILES: n1c(onc1CNS(=O)(=O)NCc1ccccc1)C1OCCC1
• Canonical SMILES: O=S(=O)(NCc1ccccc1)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C14H18N4O4S/c19-23(20,15-9-11-5-2-1-3-6-11)16-10-13-17-14(22-18-13)12-7-4-8-21-12/h1-3,5-6,12,15-16H,4,7-10H2
• InChIKey: DRWXTLVLDANGNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.681859
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.87839645
• LogD (pH = 7.4): 0.85848564
• Log P: 0.87865746
• 摩尔折射率: 84.1674 cm^3
• 极化性: 32.974064 Å^3
• 极化表面积: 106.35 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: 6
• 质子供体: 2
• Log P: 0.02
• LOG S: -3.0
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 5