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 correl...
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| Veröffentlicht in: | Pharmaceutical chemistry journal 2014-03, Vol.47 (12), p.660-663 |
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| creator | Andryukov, K. V. Korkodinova, L. M. |
| description | 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. |
| doi_str_mv | 10.1007/s11094-014-1027-5 |
| format | Article |
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1
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| title | Prediction of the Octanol–Water Partition Coefficients of N-Aryl-Substituted Anthranilic Acid Derivatives |
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