3-(2-morpholinyl-4-phenylthiazol-5-oyl)coumarin | 1401562-19-3

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 香豆素及其衍生物
• 英文名称: 3-(2-morpholinyl-4-phenylthiazol-5-oyl)coumarin
• 英文别名: 3-(2-Morpholin-4-yl-4-phenyl-1,3-thiazole-5-carbonyl)chromen-2-one
• CAS: 1401562-19-3
• 化学式: C₂₃H₁₈N₂O₄S
• 分子量: 418.473
• InChiKey: GCKJXFVUJHNGBF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  30
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  97
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  N-morpholine-N’-benzoylthiourea 、 3-(溴乙酰基)香豆素 以 丙酮 为溶剂， 反应 0.01h， 以75%的产率得到3-(2-morpholinyl-4-phenylthiazol-5-oyl)coumarin
  参考文献：
  名称：

  Synthesis, growth and vibrational spectroscopic study of a novel coumarinoylthiazole

  摘要：

  An efficient route was developed for the synthesis of novel 3-(2-morpholinyl-4-phenylthiazol-5-oyl)coumarin (MPTC). FT-IR spectrum of MPTC was recorded and analyzed. The crystal structure data are also described. The vibrational wavenumbers were computed theoretically using the Gaussian03 package of programs using HF/6-31G(d) and B3LYP/6-31G(d) levels of theory. The data obtained from vibrational wave number calculations are used to assign vibrational bands observed in the infrared spectra of MPTC. The first hyperpolarizability, infrared absorption band intensities and intensities of raman active bands are reported. The calculated first hyperpolarizability is comparable with the values reported for compounds of similar structure. The structural parameters of MPTC obtained from XRD studies are in agreement with the calculated values. The unit cell parameters of crystals of MPTC are: a = 8.6017(10) angstrom, b = 9.9735(5) angstrom, c = 13.3870(13) angstrom, alpha = 111.123(6)degrees, beta = 90.102(9)degrees, gamma = 110.246(6)degrees, and Z = 2,1.397 Mg/m(3). (C) 2012 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2012.07.123