ethyl 6-methyl-5-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl ethoxy(sulfanylidene)phosphonite

• ChemBase编号: 96667
• 分子式: C23H24F3N2O4PS
• 平均质量: 512.4816306
• 单一同位素质量: 512.11464955
• SMILES: n1c(nc(c(c1OP(=S)(OCC)OCC)Oc1ccc(cc1)C)C)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: CCOP(=S)(Oc1nc(nc(c1Oc1ccc(cc1)C)C)c1ccc(cc1)C(F)(F)F)OCC
• InChI: InChI=1S/C23H24F3N2O4PS/c1-5-29-33(34,30-6-2)32-22-20(31-19-13-7-15(3)8-14-19)16(4)27-21(28-22)17-9-11-18(12-10-17)23(24,25)26/h7-14H,5-6H2,1-4H3
• InChIKey: WCTHZJRFFLRJAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-methyl-5-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl ethoxy(sulfanylidene)phosphonite
• IUPAC传统名: ethyl 6-methyl-5-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl ethoxy(sulfanylidene)phosphonite
• 别名: O,O-diethyl O-{6-methyl-5-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl} phosphothioate

登记号

• MDL号: MFCD00109674
• PubChem SID: 162083316
• PubChem CID: 632302

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 7.68038
• LogD (pH = 7.4): 7.683354
• Log P: 7.683392
• 摩尔折射率: 139.6006 cm^3
• 极化性: 49.79527 Å^3
• 极化表面积: 62.7 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false