论文部分内容阅读
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。
The molecular connectivity method was used to study 105 carboxylic acid molecules with rich substituents. The indices considered the influence of non-valent, carboxylic acid, unsaturated bond and heteroatom on the hydrophobic constant of the molecule. The quantitative model was established by multivariate stepwise regression. It was found that the hydrophobic constant of this class of molecules has a good correlation with non-valent 0χP, carboxyl-containing Δ3χC, unsaturated bond-containing Δ3χP and heteroatom Δ1χP, Δ5χC, Δ6χP = 105, s = 025, F = 14154, R = 094). The hydrophobic constant of five carboxylic acid molecules was predicted by this model. The results were in good agreement with the experimental data, The factors of the constant are analyzed.