分子连接性法研究羧酸类化合物的疏水常数  

STUDY ON HYDROPHOBIC PARAMETERS OF CARBOXYLIC\=ACIDS 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

出　　处：《计算机与应用化学》1999年第3期168-170,共3页Computers and Applied Chemistry

摘　　要：采用分子连接性法研究了１０５个含有丰富取代基的羧酸分子，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。通过多元逐步回归建立了定量模型，发现该类分子的疏水常数与非价的０χＰ、含羧基的Δ３χＣ、含不饱和键的Δ３χＰ和杂原子的Δ１χＰ、Δ５χＣ、Δ６χＰ项具有良好的相关性（ｎ＝１０５，ｓ＝０２５，Ｆ＝１４１５４，Ｒ＝０９４），并用此模型预测了５个羧酸分子的疏水常数，结果与实验值符合，并对影响羧酸类分子疏水常数的因素进行了分析。carboxylic acids with substituted groups are studied using molecular connectivity indices,in which the influences of non\|delta,non\|saturated bond,carboxyl groups and hetero\|atoms on the hydrophobic parameters are considered.A correlation equation with six indices is presented by MLR calculations.The log P\-s of carboxylic acids show good relationship with the non\|delta index 0P,carboxylic index 3C,non\|saturated bond index 3P and hetero\|atom index 1P,5P and 6P(n=105,s=0\^25,F=141,R=0\^94).The hydrophobic parameters of five carboxylic acids are predicted by the equation,show good consistency with the values from literatures.The reasons of the influences of the indices are also discussed in this paper.

关 键 词：羧酸 疏水常数 分子连接性 

分 类 号：O622.5[理学—有机化学]