(E)-3-phenyl-N-[4-(phenyl-amino)quinazoline-7-yl]acrylamide | 1146338-67-1

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 肉桂酸及其衍生物
• 英文名称: (E)-3-phenyl-N-[4-(phenyl-amino)quinazoline-7-yl]acrylamide
• CAS: 1146338-67-1
• 化学式: C₂₃H₁₈N₄O
• 分子量: 366.422
• InChiKey: OMIRBRCRIATTMB-SDNWHVSQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.03
• 重原子数：
  28.0
• 可旋转键数：
  5.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  66.91
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  肉桂酸 在 吡啶 、 4-二甲氨基吡啶 作用下， 反应 1.5h， 生成 (E)-3-phenyl-N-[4-(phenyl-amino)quinazoline-7-yl]acrylamide
  参考文献：
  名称：

  Vibrational Spectroscopic Investigation and Theoretical Calculations of (E)-3-Phenyl-N-[4-(Phenyl-Amino) Quinazoline-7-yl] Acrylamide

  摘要：

  Optimized geometrical structure and harmonic vibration frequencies of prior synthesized (E)-3-phenyl-N-[4-(phenyl-amino) quinazoline-7-yl] acrylamide were computed by ab initio HF and DFT/B3LYP methods using both 6-31G* and 6-311G** basis sets and the Moller-Plesset second-order perturbation (MP2) method merely at the 6-31G* level. The infrared (IR) spectrum of the title compound has been measured in the range of 400-4000 cm(-1) Complete vibrational assignments of the IR spectra were proposed. Moreover, the calculated wavenumbers of the title compound were compared with the experimental data. The correlation analyses indicate that good linearity relationships exist between the scaled theoretical vibration frequencies and the experimental values. Additionally, the atoms in molecules (AIM) method was applied to explore the possible intramolecular interactions in the title compound.

  DOI：

  10.1080/00387010.2011.650812