ethyl (ethylsulfanyl)({[(3-{[3-(trifluoromethyl)phenyl]methoxy}-1,2,4-oxadiazol-5-yl)methyl]sulfanyl})phosphinate

• ChemBase编号: 96672
• 分子式: C15H18F3N2O4PS2
• 平均质量: 442.4133906
• 单一同位素质量: 442.03977036
• SMILES: n1c(onc1OCc1cc(ccc1)C(F)(F)F)CSP(=O)(SCC)OCC
• Canonical SMILES: CCOP(=O)(SCc1onc(n1)OCc1cccc(c1)C(F)(F)F)SCC
• InChI: InChI=1S/C15H18F3N2O4PS2/c1-3-23-25(21,26-4-2)27-10-13-19-14(20-24-13)22-9-11-6-5-7-12(8-11)15(16,17)18/h5-8H,3-4,9-10H2,1-2H3
• InChIKey: MVTFLPGZVZTBFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (ethylsulfanyl)({[(3-{[3-(trifluoromethyl)phenyl]methoxy}-1,2,4-oxadiazol-5-yl)methyl]sulfanyl})phosphinate
• IUPAC传统名: ethyl ethylsulfanyl[(3-{[3-(trifluoromethyl)phenyl]methoxy}-1,2,4-oxadiazol-5-yl)methyl]sulfanylphosphinate
• 别名: O,S-diethyl S-[(3-{[3-(trifluoromethyl)benzyl]oxy}-1,2,4-oxadiazol-5-yl)methyl] phosphodithioate

登记号

• MDL号: MFCD00110147
• PubChem SID: 162083321
• PubChem CID: 2781888

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3647356
• LogD (pH = 7.4): 4.3647356
• Log P: 4.3647356
• 摩尔折射率: 102.0894 cm^3
• 极化性: 38.300755 Å^3
• 极化表面积: 74.45 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true