分子连接性指标对羧酸类疏水常数的研究

采用分子连接性指标研究了105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0χP,羧基的ΔχC,以键的Δ2χP和杂原子的1χP、5χC、6χP具有良好的相关性(N=105,S=0.25，F=127.73，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。

Study on Hydrophobic Parameter of Carboxylic Acid by Molecular Connectivity

105 carboxylic acids with aboundant substituted groups were studied using molecular connectivity index, in which the influences of non-delta、non-saturated bond、Carboxyl groups and hetero-atoms on the hydrophobic parameter were considered. A correlated equation with six indexes was obtained through MLR Calculation. It was found that the logP of this kind of caroxylic acids has good relationships with the non-delta index0χP、carboxylicindex Δ3χC、non-saturated bond index Δ3χP and hetero-atom index Δ1χP、Δ5χP and Δ6χP (N=105,S=0.25,F=141.54,R=0.94). Moreover, using this model, the hydrophobic parameters of five carboxylic acids were predicted, the result is quite satisfactory. Finally, the reason of the influences mentioned above was discussed.