2-Phenyl-4--oxazolinon-(5) | 101880-03-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: 2-Phenyl-4--oxazolinon-(5)
• 英文别名: 2-phenyl-4-quinolin-3-ylmethylene-4H-oxazol-5-one；2-phenyl-4-(quinolin-3-ylmethylidene)-1,3-oxazol-5-one
• CAS: 101880-03-9
• 化学式: C₁₉H₁₂N₂O₂
• 分子量: 300.316
• InChiKey: UMCBHUHVDOGABE-UHFFFAOYSA-N

物化性质

• 沸点：
  477.1±55.0 °C(Predicted)
• 密度：
  1.26±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.58
• 重原子数：
  23.0
• 可旋转键数：
  2.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  51.55
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  2-Phenyl-4--oxazolinon-(5) 在 氯化亚砜 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 生成 (Z)-N-(1-chloro-3-oxo-3-(piperidin-1-yl)-1-(quinolin-3-yl)prop-1-en-2-yl)benzamide
  参考文献：
  名称：

  Synthesis and quantitative structure–activity relationships study for phenylpropenamide derivatives as inhibitors of hepatitis B virus replication

  摘要：

  A series of new phenylpropenamide derivatives containing different substituents was synthesized, characterized and evaluated for their anti-hepatitis B virus (HBV) activities. The quantitative structure activity relationships (QSAR) of phenylpropenamide compound have been studied. The 2D-QSAR models, based on OFT and multiple linear regression analysis methods, revealed that higher values of total energy (TE) and lower entropy (S-theta) enhanced the anti-HBV activities of the phenylpropenamide molecules. Predictive 3D-QSAR models were established using SYBYL multifit molecular alignment rule. The optimum models were all statistically significant with cross-validated and conventional coefficients, indicating that they were reliable enough for activity prediction. (C) 2015 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2015.05.032
• 作为产物：
  描述：

  马尿酸 、 3-喹啉甲醛 在 乙酸酐 作用下， 生成 2-Phenyl-4--oxazolinon-(5)
  参考文献：
  名称：

  Notes- Preparation of 3-(3-Quinolyl)alanine.

  摘要：

  DOI：

  10.1021/jo01065a620