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

• ChemBase编号: 354616
• 分子式: C13H18N4O4S
• 平均质量: 326.37142
• 单一同位素质量: 326.10487608
• SMILES: S(=O)(=O)(NCc1nc(on1)CCOC)NCc1ccccc1
• Canonical SMILES: COCCc1onc(n1)CNS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C13H18N4O4S/c1-20-8-7-13-16-12(17-21-13)10-15-22(18,19)14-9-11-5-3-2-4-6-11/h2-6,14-15H,7-10H2,1H3
• InChIKey: CDEIFEUWLMGOCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.770805
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.51943994
• LogD (pH = 7.4): 0.50313306
• Log P: 0.5196526
• 摩尔折射率: 81.5805 cm^3
• 极化性: 31.785522 Å^3
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.35
• LOG S: -3.19
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 7