2-(methylsulfanyl)-N-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide

• ChemBase编号: 367623
• 分子式: C8H10F3N3O2S
• 平均质量: 269.2441096
• 单一同位素质量: 269.04458224
• SMILES: c1(nc(no1)CCNC(=O)CSC)C(F)(F)F
• Canonical SMILES: CSCC(=O)NCCc1noc(n1)C(F)(F)F
• InChI: InChI=1S/C8H10F3N3O2S/c1-17-4-6(15)12-3-2-5-13-7(16-14-5)8(9,10)11/h2-4H2,1H3,(H,12,15)
• InChIKey: PKDHRYFXRMMCSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-N-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide
• IUPAC传统名: 2-(methylsulfanyl)-N-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide
• 别名: 2-(methylthio)-N-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.900068
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2887075
• LogD (pH = 7.4): 1.2887063
• Log P: 1.2887075
• 摩尔折射率: 56.7325 cm^3
• 极化性: 20.4706 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 0.47
• LOG S: -1.56
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6