4-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-N-methylbenzene-1-sulfonamide

• ChemBase编号: 434566
• 分子式: C13H17N3O3S
• 平均质量: 295.35738
• 单一同位素质量: 295.09906242
• SMILES: S(=O)(=O)(c1ccc(cc1)CCc1nc(no1)CC)NC
• Canonical SMILES: CCc1noc(n1)CCc1ccc(cc1)S(=O)(=O)NC
• InChI: InChI=1S/C13H17N3O3S/c1-3-12-15-13(19-16-12)9-6-10-4-7-11(8-5-10)20(17,18)14-2/h4-5,7-8,14H,3,6,9H2,1-2H3
• InChIKey: DJKUKAFJNPHRGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-N-methylbenzenesulfonamide
• 别名: 4-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.352444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2949252
• LogD (pH = 7.4): 2.2944887
• Log P: 2.2949312
• 摩尔折射率: 76.7436 cm^3
• 极化性: 29.337843 Å^3
• 极化表面积: 85.09 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: 1
• Log P: 1.29
• LOG S: -2.45
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 5