论文部分内容阅读
采用分子连接性指标研究了 1 0 5个含有丰富取代基的羟酸分子 ,指标中考虑了非价、羧酸、不饱和键和杂原子对分子疏水常数的影响。通过多元逐步回归关联得一含有六个指标的方程 ,发现该类分子的疏水常数与非价的0 χP、羧基的ΔχC、以键的Δ2 χP 和杂原子的1χP、5χC、6 χP 具有良好的相关性 (N =1 0 5,S =0 2 5,F =1 2 7 73 ,R =0 94 ) ,并用此模型预测了五个羧酸分子的疏水常数 ,得到了满意的结果。最后对影响羧酸类分子疏水常数的原因进行了分析。
The molecular connectivity index was used to study 150 molecules of hydroxyacids with abundant substituents. The indices considered the influence of non-valent, carboxylic acids, unsaturated bonds and heteroatoms on the hydrophobic constant of the molecule. The results showed that the hydrophobic constant of this class of molecules was related to the non-valent 0χP, the ΔχC of the carboxyl group, the 1χP, 5χC, 6χP with the bond Δ2 χP and the heteroatom by a multiple stepwise regression. (N = 105, S = 0 2 5, F = 1 2 7 73, R = 0 94). The hydrophobic constants of five carboxylic acid molecules were predicted by this model and satisfactory results were obtained. Finally, the reasons that affect the hydrophobic constant of carboxylic acid molecules were analyzed.