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

• ChemBase编号: 96709
• 分子式: C14H6Cl2F3N3O
• 平均质量: 360.1181496
• 单一同位素质量: 358.98400185
• SMILES: n1c(c2c(ncc(c2)Cl)Cl)onc1c1cc(ccc1)C(F)(F)F
• Canonical SMILES: Clc1cnc(c(c1)c1onc(n1)c1cccc(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C14H6Cl2F3N3O/c15-9-5-10(11(16)20-6-9)13-21-12(22-23-13)7-2-1-3-8(4-7)14(17,18)19/h1-6H
• InChIKey: BTAIAPMJBKYDCK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00275043
• PubChem SID: 162083358
• PubChem CID: 2781952

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.2666516
• LogD (pH = 7.4): 5.2666516
• Log P: 5.2666516
• 摩尔折射率: 101.6745 cm^3
• 极化性: 30.178944 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: false