β-cinnamanilide | 135579-81-6

• 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: β-cinnamanilide
• CAS: 135579-81-6
• 化学式: C₃₀H₂₃BrN₂O₂
• 分子量: 523.429
• InChiKey: DYMWLRFFRHKAPG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.14
• 重原子数：
  35.0
• 可旋转键数：
  7.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  49.41
• 氢给体数：
  1.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  2-苯甲酰乙酰苯胺 在 三溴氧磷 作用下， 反应 0.25h， 以12.2%的产率得到β-cinnamanilide
  参考文献：
  名称：

  X-ray analysis and spectral data of ?-[N-phenyl,N-(??-bromo-cinnamoyl)-amino]-cinnamanilide reveal the course of reaction of benzoylacetanilide with POBr3

  摘要：

  The reaction of benzoylacetanilide with the excess of POBr3 furnished monomolecular products and the bimolecular beta-[N-phenyl,N-(beta-bromo-cinnamoyl)-amino]-cinnamanilide. Its structure was elucidated by means of elemental analysis, IR, H-1 NMR and mass spectral data as well as X-ray analysis, which proved that the reaction mentioned goes via condensation C30H23BrN2O2 crystallizes with two independent molecules in an asymmetric unit in the orthorhombic space group P2(1)2(1)2(1) with a3 = 9.834(3), b = 19.614(2), c = 26.450(6) angstrom, Z = 8, V = 5101(4) angstrom3, D(m) = 1.34, D(x) = 1.36 mg m-3, F(000) = 2151, M(r) = 523.107, mu = 2.25 mm-1, lambda(Cu K-alpha) = 1.54178 angstrom, T = 293 K; the final R factor was 0.067.

  DOI：

  10.1007/bf01156090