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

• ChemBase编号: 96141
• 分子式: C14H6Cl2F3N3O
• 平均质量: 360.1181496
• 单一同位素质量: 358.98400185
• SMILES: o1c(nnc1c1cc(ccc1)Cl)c1cnc(cc1C(F)(F)F)Cl
• Canonical SMILES: Clc1ncc(c(c1)C(F)(F)F)c1nnc(o1)c1cccc(c1)Cl
• InChI: InChI=1S/C14H6Cl2F3N3O/c15-8-3-1-2-7(4-8)12-21-22-13(23-12)9-6-20-11(16)5-10(9)14(17,18)19/h1-6H
• InChIKey: BBSOUFBBGLTYNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)pyridine
• IUPAC传统名: 2-chloro-5-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)pyridine
• 别名: 2-(3-chlorophenyl)-5-[6-chloro-4-(trifluoromethyl)-3-pyridyl]-1,3,4-oxadiazole

登记号

• MDL号: MFCD00207413
• PubChem SID: 162082790
• PubChem CID: 2781027

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.092668
• LogD (pH = 7.4): 4.0926685
• Log P: 4.0926685
• 摩尔折射率: 101.6745 cm^3
• 极化性: 30.154284 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