Prediction of the Octanol–Water Partition Coefficients of N-Aryl-Substituted Anthranilic Acid Derivatives

The dependence of lipophilicity constants (log P) on quantum-chemical parameters of structural fragments in N-aryl-substituted anthranilic acid derivatives was studied. Quantum-chemical calculations of the structures of the studied compounds were performed using the Gaussian 03 program. Three correlation equations relating the lipophilicity constants and the quantum-chemical parameters were obtained. Predicted values of log P for five new compounds from the series were calculated using these equations and were further confirmed experimentally. Acomparative analysis of the log P values predicted by the obtained Equation ( 1 ) showed its advantage over other computer programs.