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

• ChemBase编号: 96634
• 分子式: C18H21F3N2O4
• 平均质量: 386.3655496
• 单一同位素质量: 386.14534182
• SMILES: n1c(onc1c1ccc(cc1)OC(F)(F)F)CCCCCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCCCCCc1onc(n1)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C18H21F3N2O4/c1-25-16(24)8-6-4-2-3-5-7-15-22-17(23-27-15)13-9-11-14(12-10-13)26-18(19,20)21/h9-12H,2-8H2,1H3
• InChIKey: MXDFBAWVMAIEMI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01765304
• PubChem SID: 162083283
• PubChem CID: 2781837

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.917506
• LogD (pH = 7.4): 5.917506
• Log P: 5.917506
• 摩尔折射率: 98.2636 cm^3
• 极化性: 34.8581 Å^3
• 极化表面积: 74.45 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false