Abstract

A new triazoline-quinazolinone compound, 1-cyclopropyl-3-(3-((1-(2- methoxyphenyl)-5-oxo-[1, 2, 4]triazolo[4,3-a]quinazoline-4(5H)-yl)methyl)phenylurea, was attained by nine steps and selected the method of inverse synthetic analysis. Meanwhile, the structure of the title compound was not only certified by MS, ¹H NMR, FT-IR, and ¹³C NMR spectroscopy, but the compound’s single crystal was measured by X-ray diffraction. The optimized molecular crystal structure was ulteriorly determined using density functional theory (DFT), and it was compared with the value of X-ray diffraction. Furthermore, through more deeply studies by means of the molecular electrostatic potential and frontier molecular orbitals (FMOs) of compound 1, more physicochemical properties were investigated.

摘要

一种新的三唑啉-喹唑啉酮化合物，1-环丙基-3-(3-((1-(2-甲氧基苯基)-5-氧代-[1, 2, 4]triazolo[4,3-a]quinazoline-4(5H)) )-基)甲基)苯基脲，经过九步得到，选择逆合成分析的方法，同时标题化合物的结构不仅经过MS、¹ H NMR、FT-IR、¹³ C NMR等光谱鉴定, 但该化合物的单晶是通过 X 射线衍射测量的. 优化的分子晶体结构是用密度泛函理论 (DFT) 确定的, 并与 X 射线衍射的值进行了比较。 此外, 通过更深入的研究化合物1的分子静电势和前沿分子轨道 (FMO) 的平均值，研究了更多的物理化学性质。