1991 年 39 巻 11 号 p. 2775-2779
The revised substituent entropy constants σS° representing both dispersion and repulsion interactions are expressed by the next equations; σS°(12)=0.859ΣσS°(mono)-0.011;σS°(13)=0.894ΣσS°(mono)-0.013;σS°(14)=0.905ΣσS°(mono)-0.022; σS°(123)=0.779ΣσS°(mono)-0.021; σS°(124)=0.765ΣσS°(mono)-0.007; σS°(135)=0.817ΣσS°(mono)-0.033; where the correction due to the symmetry number, n×Rln2, should be introduced optionally. The descriptors σS° of the substrates having two substituted phenyl rings-namely, biphenyls, diphenyl ethers, -amines, -methanes, sulfides and benzophenones-could be determined by the joint use of the next equations; σS°(1234)=0.704ΣσS°(mono)-0.024;σS°(1235)=0.702ΣσS°(mono)-0.018; σS°(1245)=0.706ΣσS°(mono)-0.023; σS°(penta)=0.618ΣσS°(mono)-0.012;σS°(hexa)=0.570ΣσS°(mono)-0.012.Observed results suggest that the concept of isosterism could probably be related to a similar level of dispersion and repulsion interactions between receptor and substrate.