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

• ChemBase编号: 443233
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: S(=O)(=O)(NCc1ccccc1)N(CCc1nc(on1)C(C)C)C
• Canonical SMILES: CC(c1onc(n1)CCN(S(=O)(=O)NCc1ccccc1)C)C
• InChI: InChI=1S/C15H22N4O3S/c1-12(2)15-17-14(18-22-15)9-10-19(3)23(20,21)16-11-13-7-5-4-6-8-13/h4-8,12,16H,9-11H2,1-3H3
• InChIKey: LOYRCLLCHMFIAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.092217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1704383
• LogD (pH = 7.4): 2.17036
• Log P: 2.1704407
• 摩尔折射率: 89.2252 cm^3
• 极化性: 34.639465 Å^3
• 极化表面积: 88.33 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: 1
• Log P: 1.35
• LOG S: -2.82
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6