2-(3-chloro-4-methylphenyl)-6-phenylpyrimidin-4-yl ethyl ethyl(sulfanylidene)phosphonite

• ChemBase编号: 85364
• 分子式: C21H22ClN2O2PS
• 平均质量: 432.903341
• 单一同位素质量: 432.08281326
• SMILES: n1c(nc(cc1OP(=S)(OCC)CC)c1ccccc1)c1ccc(c(c1)Cl)C
• Canonical SMILES: CCOP(=S)(Oc1cc(nc(n1)c1ccc(c(c1)Cl)C)c1ccccc1)CC
• InChI: InChI=1S/C21H22ClN2O2PS/c1-4-25-27(28,5-2)26-20-14-19(16-9-7-6-8-10-16)23-21(24-20)17-12-11-15(3)18(22)13-17/h6-14H,4-5H2,1-3H3
• InChIKey: HWVPPHQXQCKMEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-methylphenyl)-6-phenylpyrimidin-4-yl ethyl ethyl(sulfanylidene)phosphonite
• IUPAC传统名: 2-(3-chloro-4-methylphenyl)-6-phenylpyrimidin-4-yl ethyl ethyl(sulfanylidene)phosphonite
• 别名: O-[2-(3-chloro-4-methylphenyl)-6-phenylpyrimidin-4-yl] O-ethyl ethylphosphonothioate

登记号

• MDL号: MFCD00238843
• PubChem SID: 162072480
• PubChem CID: 44119061

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 7.244302
• LogD (pH = 7.4): 7.2451935
• Log P: 7.2452044
• 摩尔折射率: 130.5312 cm^3
• 极化性: 48.8196 Å^3
• 极化表面积: 44.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false