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

• ChemBase编号: 601556
• 分子式: C15H20N4O4S
• 平均质量: 352.4087
• 单一同位素质量: 352.12052614
• SMILES: n1c(onc1CCNS(=O)(=O)NCc1ccccc1)C1OCCC1
• Canonical SMILES: O=S(=O)(NCc1ccccc1)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C15H20N4O4S/c20-24(21,17-11-12-5-2-1-3-6-12)16-9-8-14-18-15(23-19-14)13-7-4-10-22-13/h1-3,5-6,13,16-17H,4,7-11H2
• InChIKey: CJCYXZRPQKNGOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.46347
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0694335
• LogD (pH = 7.4): 1.069095
• Log P: 1.0694379
• 摩尔折射率: 88.8668 cm^3
• 极化性: 34.802784 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: 0.19
• LOG S: -3.24
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 6