methyl 8-{3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}octanoate

• ChemBase编号: 96627
• 分子式: C19H20F6N2O3
• 平均质量: 438.3641192
• 单一同位素质量: 438.13781183
• SMILES: n1c(onc1c1cc(cc(c1)C(F)(F)F)C(F)(F)F)CCCCCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCCCCCc1onc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C19H20F6N2O3/c1-29-16(28)8-6-4-2-3-5-7-15-26-17(27-30-15)12-9-13(18(20,21)22)11-14(10-12)19(23,24)25/h9-11H,2-8H2,1H3
• InChIKey: MAAIFHKNJAWMMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-{3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}octanoate
• IUPAC传统名: methyl 8-{3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}octanoate
• 别名: methyl 8-{3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}octanoate

登记号

• MDL号: MFCD01765244
• PubChem SID: 162083276
• PubChem CID: 2781827

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.095943
• LogD (pH = 7.4): 6.095943
• Log P: 6.095943
• 摩尔折射率: 107.1407 cm^3
• 极化性: 35.504288 Å^3
• 极化表面积: 65.22 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false