Calculating the Constants of Lipophilicity in Aqueous and Gaseous Phases and Their Relationship to the Structure of Derivatives of N-Alkyl Substituted Anthranilic Acid

摘要

The effect of the environment in calculating the lipophilicity constants (logP) of N-alkyl substi- tuted 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 logP in two phases, gaseous and aqueous, is per- formed for 13 new compounds of this series with further confirmation of its experimental values.