磺胺类药物水溶解度的定量构效关系  

Study on Quantitative Structure-activity of Water Solubility of Sulfonamides

作　　者：李燕捷[1] 

机构地区：[1]广东省环境信息中心,广东广州510308

出　　处：《广东化工》2016年第14期31-32,37,共3页Guangdong Chemical Industry

摘　　要：为研究磺胺类药物的量子化学参数与其水溶解度之间的相互关系,通过从头算HF/6-31G(d)方法计算了六种磺胺类药物的多种量子化参数,选择七种量子化学参数应用SIMCA-P软件进行逐步多元线性回归分析,建立了磺胺类药物水溶解度的相关定量模型。所得回归方程相关性系数为R^2=0.867,相关性较好、可靠性较强。结果表明,碳碳键的最大键长L_(CC)为影响磺胺水溶解度的主要影响参数,电子空间广度RE为次要影响参数。In order to investigate the relation between quantum chemical parameters and water solubility of sulfonamides, initio method HF/6-3 IG＊ was used to calculate the quantum chemical parameters of six sulfonamides. SIMCA-P software was used to conduct stepwise multiple linear regression analysis of seven quantization parameters and establish related quantitative model of water solubility of sulfonamides. The correlation coefficient of regression equation was R2=0.867, indicating good correlation and reliability. The results show that the maximum bond length of carbon-carbon bonds was the main influencing parameter for water solubility of sulfonamides and electronic space breadth was secondary influencing parameter.

关 键 词：磺胺 水溶解度 定量构效 

分 类 号：O621.2[理学—有机化学]