N-[2-(ethanesulfonyl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

• ChemBase编号: 856725
• 分子式: C15H19N3O4S
• 平均质量: 337.39406
• 单一同位素质量: 337.1096271
• SMILES: n1c(noc1CCC(=O)NCCS(=O)(=O)CC)c1ccccc1
• Canonical SMILES: CCS(=O)(=O)CCNC(=O)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C15H19N3O4S/c1-2-23(20,21)11-10-16-13(19)8-9-14-17-15(18-22-14)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,16,19)
• InChIKey: HOYLXKCZYCBUFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(ethanesulfonyl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• IUPAC传统名: N-[2-(ethanesulfonyl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• 别名: N-[2-(ethylsulfonyl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.955912
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.83145297
• LogD (pH = 7.4): 0.83145297
• Log P: 0.831453
• 摩尔折射率: 96.8711 cm^3
• 极化性: 34.037617 Å^3
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.5
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 8