ethyl 6-methyl-5-(4-methylphenoxy)-2-phenylpyrimidin-4-yl ethoxy(sulfanylidene)phosphonite

• ChemBase编号: 86580
• 分子式: C22H25N2O4PS
• 平均质量: 444.483661
• 单一同位素质量: 444.12726492
• SMILES: n1c(nc(c(c1OP(=S)(OCC)OCC)Oc1ccc(cc1)C)C)c1ccccc1
• Canonical SMILES: CCOP(=S)(Oc1nc(nc(c1Oc1ccc(cc1)C)C)c1ccccc1)OCC
• InChI: InChI=1S/C22H25N2O4PS/c1-5-25-29(30,26-6-2)28-22-20(27-19-14-12-16(3)13-15-19)17(4)23-21(24-22)18-10-8-7-9-11-18/h7-15H,5-6H2,1-4H3
• InChIKey: RRMZYQDKLVMTGW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00098299
• PubChem SID: 162073696
• PubChem CID: 630767

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.801996
• LogD (pH = 7.4): 6.8050294
• Log P: 6.805068
• 摩尔折射率: 133.6269 cm^3
• 极化性: 48.786194 Å^3
• 极化表面积: 62.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false