Abstract
2-hydroxy-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino) ethyl]benzamide was examined by the density functional theory method and its entire properties through experimental and theoretical method with multiplicity of solvents used to study solvation analysis. We explored the optimised geometrical characteristics, UV–Vis spectra, band gap energy and MEP analysis using IEFPCM in polar protic, polar aprotic and non-polar liquids. The solvents caused noticeable alterations in the compound's global descriptors and molecular reactivity. Further, we performed the computation of the NBO and NLO properties. Finally, Electron Localization Function (ELF) and Localised Orbital Locator (LOL) of the entitle molecule were also inspected. We also explored the analysis of drug-likeness and lipophilicity properties. The results of these studies suggest that title compound exhibits spasmolytic activity.
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•The geometrical parameters, FMO, and MEP were accomplished.•The UV–Vis spectrum was scrutinized using TD-DFT, with variety of solvents.•We calculated polarizability, first order Hyperpolarizability which shows compound was NLO active.•NBO analysis shows intramolecular interactions within the molecule.•ELF, LOL analysis shows good results.