1995 年 43 巻 11 号 p. 2024-2026
The effects of various substitutents in the phenyl moiety of ortho-, meta-, para-, and disubstituted benzoguanamines on the logarithmic 1-octanol/water partition coefficient, log P, were quantitatively examined by multiple regression analysis. The independent variables first used were empirical hydrophobic, electronic, and steric substituent parameters, π, σ, and Es respectively. Then, semi-empirical molecular orbital calculation was performed with the use of the AM1 Hamiltonian, and the calculated net charges on hydrogen-bondable atoms were used in place of the σ parameters in the analysis. With empirical σ as well as theoretically calculated electronic parameters, not only statistically but also physicochemically highly significant correlation equations were formulated for benzoguanamine derivatives including the multifunctional 2, 6-diamino-1, 3, 5-triazine skeleton.