Calculating the constants of lipophilicity in aqueous and gaseous phases and their relationship to the structure of derivatives of N-alkyl substituted anthranilic acid

The effect of the environment in calculating the lipophilicity constants (log P ) of N-alkyl substituted derivatives of anthranilic acid is investigated. Quantum chemical calculations of the structure of the investigated compounds are performed using the nonempirical Hartree-Fock method in basis 3–21G of the Gaussian 03 program, and the effect of the solvent is considered by performing calculations in the PCM. A comparative evaluation of the results from predicting log P in two phases, gaseous and aqueous, is performed for 13 new compounds of this series with further confirmation of its experimental values.