分子连接性和空间参数。
Molecular connectivity and steric parameters.
作者信息
Murray W J
出版信息
J Pharm Sci. 1977 Sep;66(9):1352-4. doi: 10.1002/jps.2600660943.
PMID:903885
Abstract
The possible relationship between molecular connectivity indexes, mchi, and Es, a thermodynamically derived parameter used to estimate steric effects in organic reactions and sometimes used in biological structure-activity relationships, was investigated. The extended chi terms, 2chi, 3chi, and 4chi, were correlated significantly to Es (r = 0.961). Aralkyl esters deviated from the correlations, possibly due to intramolecular interactions.
摘要
研究了分子连接性指数（mchi）与Es之间可能存在的关系，Es是一个通过热力学推导得出的参数，用于估计有机反应中的空间效应，有时也用于生物构效关系研究。扩展的连接性项2chi、3chi和4chi与Es显著相关（r = 0.961）。芳烷基酯偏离了这种相关性，可能是由于分子内相互作用所致。
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