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=025,F=14154,R=094),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.
出处
《计算机与应用化学》
CAS
CSCD
1999年第3期168-170,共3页
Computers and Applied Chemistry
关键词
羧酸
疏水常数
分子连接性
Carboxylic acid, Hydrophobic parameter, Molecular connectivity