2-{[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl}-6-methyl-5-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl methyl methoxy(sulfanylidene)phosphonite

• ChemBase编号: 96674
• 分子式: C22H18F5N2O5PS2
• 平均质量: 580.484497
• 单一同位素质量: 580.03149142
• SMILES: n1c(nc(c(c1OP(=S)(OC)OC)Oc1cccc(c1)C(F)(F)F)C)SCC(=O)c1ccc(c(c1)F)F
• Canonical SMILES: COP(=S)(Oc1nc(SCC(=O)c2ccc(c(c2)F)F)nc(c1Oc1cccc(c1)C(F)(F)F)C)OC
• InChI: InChI=1S/C22H18F5N2O5PS2/c1-12-19(33-15-6-4-5-14(10-15)22(25,26)27)20(34-35(36,31-2)32-3)29-21(28-12)37-11-18(30)13-7-8-16(23)17(24)9-13/h4-10H,11H2,1-3H3
• InChIKey: VFKGPQQQLIYLIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl}-6-methyl-5-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl methyl methoxy(sulfanylidene)phosphonite
• IUPAC传统名: 2-{[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl}-6-methyl-5-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl methyl methoxy(sulfanylidene)phosphonite
• 别名: 1-(3,4-difluorophenyl)-2-({4-[(dimethoxyphosphorothioyl)oxy]-6-methyl-5-[3-(trifluoromethyl)phenoxy]pyrimidin-2-yl}thio)ethan-1-one

登记号

• MDL号: MFCD00110417
• PubChem SID: 162083323
• PubChem CID: 2781891

理论计算性质

• Acid pKa: 14.33885
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.352391
• LogD (pH = 7.4): 6.3553176
• Log P: 6.355355
• 摩尔折射率: 132.8381 cm^3
• 极化性: 50.19165 Å^3
• 极化表面积: 79.77 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false