4-苄基-2-(2-硝基苯基)-1,3-恶唑-5-酮 | 25673-44-3

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: 4-苄基-2-(2-硝基苯基)-1,3-恶唑-5-酮
• 英文名称: 5(4H)-Oxazolone, 2-(2-nitrophenyl)-4-(phenylmethylene)-, (Z)-
• 英文别名: 4-benzylidene-2-(2-nitrophenyl)-1,3-oxazol-5-one
• CAS: 25673-44-3
• 化学式: C₁₆H₁₀N₂O₄
• mdl: MFCD00410185
• 分子量: 294.266
• InChiKey: YGEXHYAMRMRWSB-UHFFFAOYSA-N

物化性质

• 沸点：
  462.7±55.0 °C(Predicted)
• 密度：
  1.34±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  22
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  84.5
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  4-苄基-2-(2-硝基苯基)-1,3-恶唑-5-酮 在 磺酰氯 作用下， 以 二氯甲烷 为溶剂， 反应 4.0h， 生成
  参考文献：
  名称：

  Synthesis and Quantitative Structure-activity Relationships Study for Arylpropenamide Derivatives as Inhibitors of Hepatitis B Virus Replication

  摘要：

  A series of new arylpropenamide derivatives containing different aryl groups were synthesized, characterized, and evaluated for their anti‐hepatitis B virus (HBV) activities. A new high accuracy QSAR model of arylpropenamide was constructed based on a more completely activities data and calculation parameter. The 2D‐QSAR equations, by using DFT and multiple linear regression analysis methods, revealed that higher value of thermal energy (TE) and lower entropy (Sө) increase the anti‐HBV activities of the arylpropenamide molecules. Predictive 3D‐QSAR models were established by 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.

  DOI：

  10.1111/cbdd.12774
• 作为产物：
  描述：

  N-(2-硝基苯甲酰基) 甘氨酸 、 苯甲醛 在 potassium acetate 、 乙酸酐 作用下， 反应 1.0h， 生成 4-苄基-2-(2-硝基苯基)-1,3-恶唑-5-酮
  参考文献：
  名称：

  Synthesis and Quantitative Structure-activity Relationships Study for Arylpropenamide Derivatives as Inhibitors of Hepatitis B Virus Replication

  摘要：

  A series of new arylpropenamide derivatives containing different aryl groups were synthesized, characterized, and evaluated for their anti‐hepatitis B virus (HBV) activities. A new high accuracy QSAR model of arylpropenamide was constructed based on a more completely activities data and calculation parameter. The 2D‐QSAR equations, by using DFT and multiple linear regression analysis methods, revealed that higher value of thermal energy (TE) and lower entropy (Sө) increase the anti‐HBV activities of the arylpropenamide molecules. Predictive 3D‐QSAR models were established by 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.

  DOI：

  10.1111/cbdd.12774

文献信息

• Synthesis and Quantitative Structure-activity Relationships Study for Arylpropenamide Derivatives as Inhibitors of Hepatitis B Virus Replication
  作者：Ma Min、Jiang Xingjun、Wang Xueding、Zou Hao、Yang Weiqing、Zhang Yuanyuan、Peng Changrong、Li Zicheng、Yang Jing、Du Quan、Ma Menglin

  DOI：10.1111/cbdd.12774

  日期：2016.9

  A series of new arylpropenamide derivatives containing different aryl groups were synthesized, characterized, and evaluated for their anti‐hepatitis B virus (HBV) activities. A new high accuracy QSAR model of arylpropenamide was constructed based on a more completely activities data and calculation parameter. The 2D‐QSAR equations, by using DFT and multiple linear regression analysis methods, revealed that higher value of thermal energy (TE) and lower entropy (Sө) increase the anti‐HBV activities of the arylpropenamide molecules. Predictive 3D‐QSAR models were established by 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.