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

• ChemBase编号: 96148
• 分子式: C15H7Cl2F3N2O
• 平均质量: 359.1300896
• 单一同位素质量: 357.98875287
• SMILES: n1c(c2c(cc(nc2)Cl)C(F)(F)F)oc(c1)c1cccc(c1)Cl
• Canonical SMILES: Clc1ncc(c(c1)C(F)(F)F)c1ncc(o1)c1cccc(c1)Cl
• InChI: InChI=1S/C15H7Cl2F3N2O/c16-9-3-1-2-8(4-9)12-7-22-14(23-12)10-6-21-13(17)5-11(10)15(18,19)20/h1-7H
• InChIKey: XHAYAKQCUJFLPA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01566761
• PubChem SID: 162082797
• PubChem CID: 632202

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.595574
• LogD (pH = 7.4): 4.5955763
• Log P: 4.5955763
• 摩尔折射率: 91.3704 cm^3
• 极化性: 31.55675 Å^3
• 极化表面积: 38.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true