2-(3-chloro-4-methylphenyl)-6-(2-oxopropyl)pyrimidin-4-yl ethyl ethoxy(sulfanylidene)phosphonite

• ChemBase编号: 85356
• 分子式: C18H22ClN2O4PS
• 平均质量: 428.870041
• 单一同位素质量: 428.0726425
• SMILES: n1c(nc(cc1OP(=S)(OCC)OCC)CC(=O)C)c1ccc(c(c1)Cl)C
• Canonical SMILES: CCOP(=S)(Oc1cc(CC(=O)C)nc(n1)c1ccc(c(c1)Cl)C)OCC
• InChI: InChI=1S/C18H22ClN2O4PS/c1-5-23-26(27,24-6-2)25-17-11-15(9-13(4)22)20-18(21-17)14-8-7-12(3)16(19)10-14/h7-8,10-11H,5-6,9H2,1-4H3
• InChIKey: VWCPDJRNBJSJMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-methylphenyl)-6-(2-oxopropyl)pyrimidin-4-yl ethyl ethoxy(sulfanylidene)phosphonite
• IUPAC传统名: 2-(3-chloro-4-methylphenyl)-6-(2-oxopropyl)pyrimidin-4-yl ethyl ethoxy(sulfanylidene)phosphonite
• 别名: 1-{2-(3-chloro-4-methylphenyl)-6-[(diethoxyphosphorothioyl)oxy]pyrimidin-4-yl}acetone

登记号

• MDL号: MFCD00220763
• PubChem SID: 162072472
• PubChem CID: 2795312

理论计算性质

• Acid pKa: 12.691995
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.1704254
• LogD (pH = 7.4): 6.1706786
• Log P: 6.170684
• 摩尔折射率: 122.0861 cm^3
• 极化性: 44.17353 Å^3
• 极化表面积: 70.54 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false