Изучение взаимосвязи «Структура-свойство» констант липофильности n – алкилзамещенных производных антраниловой кислоты с квантово-химическими параметрами, рассчитанными неэмпирическим методом Хартри-Фока

This article is devoted research of dependence «structure-property» of lipophilicity constant (log P) from quantum-chemical parameters of structural fragments N-alkylsubstituted derivatives of anthranilic acid. Quantum-chemical calculation of structures of investigated substances by not empirical method Hartree–Fock in basis 3-21G with use of program Gaussian 03 is executed. Quantum-chemical parameters are received: summarized values of intensity of electric field Σ(Е), potential Σ(φ) and absolute size of a charge Σ(|q|) on atoms of oxygen, nitrogen, carbon and a hydrophobic fragment Σ(Н). The structure of a hydrophobic fragment is received by means of program Ligand Scout 3,01. Three correlation equations connecting lipophilicity constants and quantum-chemical parameters were obtained. On these equations predicted values log Pcalc thirteen new substances from this number with the further acknowledgement of their experimental value (log Pexp) have been calculated. Thus, the received correlation equations can be used for approximate forecasting of values log P for substances which it is planned to synthesize.