propyl 4-oxo-4H-chromene-3-carboxylate | 745810-82-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 英文名称: propyl 4-oxo-4H-chromene-3-carboxylate
• 英文别名: Propyl 4-oxochromene-3-carboxylate
• CAS: 745810-82-6
• 化学式: C₁₃H₁₂O₄
• 分子量: 232.236
• InChiKey: WICZKLSUSHVKEQ-UHFFFAOYSA-N

物化性质

• 沸点：
  338.9±42.0 °C(Predicted)
• 密度：
  1.250±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  52.6
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  propyl 4-oxo-4H-chromene-3-carboxylate 在 氯化亚砜 、 N,N-二甲基甲酰胺 作用下， 以 苯 为溶剂， 反应 32.0h， 生成 propyl 4-chloro-2-(2-dimethoxyphosphoryl)-2H-chromene-3-carboxylate
  参考文献：
  名称：

  Modranka; Ochocki, Polish Journal of Chemistry, 2004, vol. 78, # 7, p. 943 - 950

  摘要：

  DOI：
• 作为产物：
  描述：

  丙醇 、 4-oxo-4H-1-benzopyran-3-carbonyl chloride 以 苯 为溶剂， 以65%的产率得到propyl 4-oxo-4H-chromene-3-carboxylate
  参考文献：
  名称：

  Modranka; Ochocki, Polish Journal of Chemistry, 2004, vol. 78, # 7, p. 943 - 950

  摘要：

  DOI：

文献信息

• Combining QSAR classification models for predictive modeling of human monoamine oxidase inhibitors
  作者：Aliuska Morales Helguera、Alfonso Pérez-Garrido、Alexandra Gaspar、Joana Reis、Fernando Cagide、Dolores Vina、M.Natália D.S. Cordeiro、Fernanda Borges

  DOI：10.1016/j.ejmech.2012.10.035

  日期：2013.1

  Due to their role in the metabolism of monoamine neurotransmitters, MAO-A and MAO-B present a significant pharmacological interest. For instance the inhibitors of human MAO-B are considered useful tools for the treatment of Parkinson Disease. Therefore, the rational design and synthesis of new MAOs inhibitors is considered of great importance for the development of new and more effective treatments of Parkinson Disease. In this work, Quantitative Structure Activity Relationships (QSAR) has been developed to predict the human MAO inhibitory activity and selectivity. The first step was the selection of a suitable dataset of heterocyclic compounds that include chromones, coumarins, chalcones, thiazolylhydrazones, etc. These compounds were previously synthesized in one of our laboratories, or elsewhere, and their activities measured by the same assays and for the same laboratory staff. Applying linear discriminant analysis to data derived from a variety of molecular representations and feature selection algorithms, reliable QSAR models were built which could be used to predict for test compounds the inhibitory activity and selectivity toward human MAO. This work also showed how several QSAR models can be combined to make better predictions. The final models exhibit significant statistics, interpretability, as well as displaying predictive power on an external validation set made up of chromone derivatives with unknown activity (that are being reported here for first time) synthesized by our group, and coumarins recently reported in the literature. (C) 2012 Elsevier Masson SAS. All rights reserved.
• Modranka; Ochocki, Polish Journal of Chemistry, 2004, vol. 78, # 7, p. 943 - 950
  作者：Modranka、Ochocki

  DOI：——

  日期：——