分子连接性指标对羧酸类疏水常数的研究  

Study on Hydrophobic Parameter of Carboxylic Acid by Molecular Connectivity

作　　者：李新华[1] 朱龙观[1] 俞庆森[1] 

机构地区：[1]浙江大学化学系,杭州310027

出　　处：《计算机与应用化学》2000年第1期35-36,共2页Computers and Applied Chemistry

摘　　要：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。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 index 0χ P、carboxylicindex Δ 3χ C、non saturated bond index Δ 3χ P and hetero atom index Δ 1χ P、Δ 5χ P and Δ 6χ P (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.

关 键 词：羧酸 疏水常数 分子连接性指标 分子结构1 

分 类 号：O622.5[理学—有机化学] O561[理学—化学]