分子连接性法研究羧酸类化合物的疏水常数

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，不饮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＾０Ｘｐ、含羧基的△＾３Ｘｃ、含不饱和键的△＾Ｘｐ和杂原子的

STUDY ON HYDROPHOBIC PARAMETERS OF CARBOXYLIC ACIDS BY MOLECULAR CONNECTIVITY

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.