ethyl 6-methyl-2-phenyl-5-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl ethoxy(sulfanylidene)phosphonite

• ChemBase编号: 96666
• 分子式: C22H22F3N2O4PS
• 平均质量: 498.4550506
• 单一同位素质量: 498.09899948
• SMILES: n1c(nc(c(c1OP(=S)(OCC)OCC)Oc1cccc(c1)C(F)(F)F)C)c1ccccc1
• Canonical SMILES: CCOP(=S)(Oc1nc(nc(c1Oc1cccc(c1)C(F)(F)F)C)c1ccccc1)OCC
• InChI: InChI=1S/C22H22F3N2O4PS/c1-4-28-32(33,29-5-2)31-21-19(30-18-13-9-12-17(14-18)22(23,24)25)15(3)26-20(27-21)16-10-7-6-8-11-16/h6-14H,4-5H2,1-3H3
• InChIKey: UIFRWMQWIBXWHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-methyl-2-phenyl-5-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl ethoxy(sulfanylidene)phosphonite
• IUPAC传统名: ethyl 6-methyl-2-phenyl-5-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl ethoxy(sulfanylidene)phosphonite
• 别名: O,O-diethyl O-{6-methyl-2-phenyl-5-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl} phosphothioate

登记号

• MDL号: MFCD00098300
• PubChem SID: 162083315
• PubChem CID: 631458

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 7.1805143
• LogD (pH = 7.4): 7.183546
• Log P: 7.183585
• 摩尔折射率: 134.5594 cm^3
• 极化性: 48.040623 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