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对含有常见取代基的92个二取代苯化合物进行了结构优化和静电势及其导出参数的计算,运用多元线性回归方法对化合物的疏水常数与分子的结构参数进行了关联.结果表明,分子表面负静电势的加和ΣV-S、分子空间内最负的静电势Vmin、表面最大静电势Vs,max以及分子体积V、极性表面积APS和分子的偶极密度μ/V这六个参数,可以很好地用于表达这些化合物疏水性与分子结构间的定量关系,而不用具体考虑分子中极性基团间的相互作用.用建立起来的QSPR(quantitativestructure-propertyrelationship)关系式对111个类似化合物的疏水性进行了预测,获得了满意的结果.
The structure optimization, electrostatic potential and derivation parameters of 92 disubstituted benzene compounds containing common substituents were calculated, and the relationship between the hydrophobic constant of the compound and the structural parameters of the molecules was correlated by using the multiple linear regression method. The results showed that the molecular surface The sum of the negative electrostatic potential ΣV-S, the most negative electrostatic potential Vmin in the molecular space, the maximum electrostatic potential Vs, max and the molecular volume V, the polar surface area APS and the molecular dipole density μ / V, Can be well used to express the quantitative relationship between the hydrophobicity and the molecular structure of these compounds without the specific consideration of the interaction between the polar groups in the molecule.Using the established QSPR (quantitative structure-property relationship) The hydrophobicity of the compound was predicted and satisfactory results were obtained.