3D-Quantitative structure-activity relationships: investigation of steric effects with descriptors directly from 3D structures using a comparative molecular field analysis (CoMFA) approach was written by Kim, Ki Hwan. And the article was included in Quantitative Structure-Activity Relationships in 1992.Product Details of 60979-25-1 This article mentions the following:
The applicability of the comparative mol. field anal. (CoMFA) method to describe the steric effects in 3D quant. structure-activity relationships (QSAR) has been investigated. Mol. fields calculated with a Me probe produced significant correlations with excellent cross-validation. These correlations are compared with the correlations of Es, STERIMOL parameter, and mol. volume (MV) in transitional QSAR. The results indicate that the CoMFA treatment of steric effects using a Me probe is adequate for describing both the bulk and “steric” effects in 3D-QSAR studies. In the experiment, the researchers used many compounds, for example, 3-Amino-4-methoxybenzonitrile (cas: 60979-25-1Product Details of 60979-25-1).
3-Amino-4-methoxybenzonitrile (cas: 60979-25-1) belongs to nitriles. The electronic structure of nitriles is very similar to that of an alkyne with the main difference being the presence of a set of lone pair electrons on the nitrogen. Nitriles are susceptible to hydrogenation over diverse metal catalysts. The reaction can afford either the primary amine (RCH2NH2) or the tertiary amine ((RCH2)3N), depending on conditions.Product Details of 60979-25-1
Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts