2-chloro-N-{2-methyl-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl}acetamide

• ChemBase编号: 96180
• 分子式: C12H9ClF3N3O2
• 平均质量: 319.6669696
• 单一同位素质量: 319.03353888
• SMILES: o1c(nnc1c1ccc(c(c1)C)NC(=O)CCl)C(F)(F)F
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1C)c1nnc(o1)C(F)(F)F
• InChI: InChI=1S/C12H9ClF3N3O2/c1-6-4-7(2-3-8(6)17-9(20)5-13)10-18-19-11(21-10)12(14,15)16/h2-4H,5H2,1H3,(H,17,20)
• InChIKey: OQSNGDYVLGRPEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{2-methyl-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl}acetamide
• IUPAC传统名: 2-chloro-N-{2-methyl-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl}acetamide
• 别名: N1-{2-methyl-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl}-2-chloroacetamide

登记号

• MDL号: MFCD00662370
• PubChem SID: 162082829
• PubChem CID: 2781090

理论计算性质

• Acid pKa: 12.958702
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5233247
• LogD (pH = 7.4): 2.5233235
• Log P: 2.5233247
• 摩尔折射率: 82.1935 cm^3
• 极化性: 25.596573 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true