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

• ChemBase编号: 96704
• 分子式: C14H7ClF3N3O
• 平均质量: 325.6730896
• 单一同位素质量: 325.0229742
• SMILES: n1c(c2ccnc(c2)Cl)onc1c1cc(ccc1)C(F)(F)F
• Canonical SMILES: Clc1nccc(c1)c1onc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H7ClF3N3O/c15-11-7-9(4-5-19-11)13-20-12(21-22-13)8-2-1-3-10(6-8)14(16,17)18/h1-7H
• InChIKey: FAVREIOKTQODAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridine
• IUPAC传统名: 2-chloro-4-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridine
• 别名: 5-(2-chloro-4-pyridyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

登记号

• MDL号: MFCD00833044
• PubChem SID: 162083353
• PubChem CID: 2781944

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.702463
• LogD (pH = 7.4): 4.702463
• Log P: 4.702463
• 摩尔折射率: 96.8697 cm^3
• 极化性: 28.175547 Å^3
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true