Yamagami Chisako, Tachikawa Hiromi
Kobe Pharmaceutical University, Motoyamakita-machi, Kobe, Japan.
Chem Pharm Bull (Tokyo). 2003 Oct;51(10):1196-200. doi: 10.1248/cpb.51.1196.
We recently proposed a new hydrogen-accepting parameter, S(HA), for monosubstituted (di)azines on the basis of the heat of formation calculated by the conductor-like screening model (COSMO) method. In this work, S(HA) values for monosubstituted thiophenes and furans were calculated and the results were applied to the analysis of relationships between log P (P: 1-octanol/water partition coefficient) and log k (k: retention factor obtained by reversed phase HPLC). The S(HA) parameter was found to work effectively as a hydrogen-bonding parameter in a range of heteroaromatic compounds.
我们最近基于类导体屏蔽模型（COSMO）方法计算的生成热，为单取代（二）嗪提出了一个新的氢接受参数S(HA)。在这项工作中，计算了单取代噻吩和呋喃的S(HA)值，并将结果应用于分析log P（P：1-辛醇/水分配系数）与log k（k：反相高效液相色谱获得的保留因子）之间的关系。发现S(HA)参数在一系列杂环芳烃化合物范围内作为氢键参数能有效发挥作用。
