Topological-mathematical models based on multiple linear regression analyses have been built to predict the reaction yields and the anti-inflammatory activity of a set of heterocylic amidine derivatives, synthesized under environmental friendly conditions, using microwave irradiation. Two models with three variables each were selected. The models were validated by cross-validation and randomization tests. The final outcome demonstrates a good agreement between the predicted and experimental results, confirming the robustness of the method. These models also enabled the screening of virtual libraries for new amidine derivatives predicted to show higher values of reaction yields and anti-inflammatory activity. 相似文献
以吡啶与1-溴代烷(溴代辛烷、溴代癸烷、溴代十二烷和溴代十四烷)为原料,合成了一系列杂环表面活性剂。用正交试验确定合成目标产物的较佳工艺条件为:反应温度90℃,反应时间5h,溴代烷与吡啶的摩尔比1∶1。利用IR,1 H NMR对杂环表面活性剂进行结构表征。测定了目标产物对大肠杆菌、金黄色葡萄球菌和枯草芽孢杆菌的杀菌性能。结果表明:所合成的杂环表面活性剂对上述三种细菌具有良好的杀菌性能。 相似文献
The chemical modification of poly(2,6-dimethyl-1,4-phenylene oxide) (PPO) has been performed under phase transfer catalyzed (PTC) conditions. Four types of reactions: Williamson etherification, cyanide displacement, esterification, and heterocyclic group transfer have been identified as positive reactions involving the nucleophilic displacement on PPO. In reaction with alcohols, under PTC conditions, functional yields as high as 100% were obtained while for the esterification reaction functional yields of 92% were reached. Low conversions were found in reactions with cyanides and heterocylic compounds. Possible interactions of the reactive sites leading to additional crosslinking are being suggested. Minor changes in thermal stability of substituted PPO compared with the parent polymer were recorded. The modification of their permeation properties to gases was attributed to changes in polymer chain mobility and packing as well as to changes in polymer side chain polarity. 相似文献
The conventional process for making carbon fibers from PAN fibers includes a preliminary step of oxidizing the fibers in order to stabilize the polymer prior to pyrolysis where oxygen atoms are incorporated into the polymer. We have found that the introduction of sulfur atoms can also stabilize the PAN fibers. It was concluded that the essential step of the stabilization of acrylic fibers is the formation of active sites by the incorporation of hetero atoms into the polymer to initiate polymerization of nitrile groups to form the condensed heterocylic ring structure. The kinetics of stabilization reaction were studied and it was found that stabilization is a first order reaction with activation energy of 30 kcal · mol?1. The chemistry and the mechanism of the stabilization is proposed. 相似文献
The reaction of ethyl benzoylpyruvate with phenyl isothiocyanate in alkaline medium yields 4-benzoyl-5-phenylamino-2,3-dihydrothiophene-2,3-dione (1). Reaction of the intermediate 1 with primary aromatic amines such as aniline derivatives, benzidine and secondary aliphatic amines, namely diethylamine, piperidine, morpholine and piperazine afforded the corresponding thiophene 2a–2g and amide 3a–3d derivatives. Compound 1 reacts with N,N′- and N,O-dinucleophiles such as 1,2-diaminoalkanes, 2-aminoethanol, 1-aminoguanidine, guanidine, urea, 1,2-phenylenediamine and 2-amino-4-methylphenol to form the heterocylic compounds 4–10. 相似文献
Water‐soluble gold(III/I) N‐heterocylic carbene complexes behave as efficient catalysts for the hydration of terminal alkynes in neat water. The transformation proceeds in the absence of Brønsted acids or halide scavengers and is suitable for sensitive substrates. Kinetic profiles and DFT studies provide a clear picture of intermediates present during catalysis.