3'-Morpholino-3,4,5-trimethoxy-propiophenon | 101256-79-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3'-Morpholino-3,4,5-trimethoxy-propiophenon
• 英文别名: 3-morpholin-4-yl-1-(3,4,5-trimethoxy-phenyl)-propan-1-one；3-(Morpholin-4-yl)-1-(3,4,5-trimethoxyphenyl)propan-1-one；3-morpholin-4-yl-1-(3,4,5-trimethoxyphenyl)propan-1-one
• CAS: 101256-79-5
• 化学式: C₁₆H₂₃NO₅
• 分子量: 309.362
• InChiKey: HFEWVLHTQPVLCA-UHFFFAOYSA-N

物化性质

• 熔点：
  199-201 °C(Solv: ethanol (64-17-5); acetone (67-64-1))
• 沸点：
  450.5±45.0 °C(Predicted)
• 密度：
  1.128±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  22
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  57.2
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  3'-Morpholino-3,4,5-trimethoxy-propiophenon 在 sodium tetrahydroborate 、 copper(II) sulfate 作用下， 以 甲醇 、 水 、 甲苯 为溶剂， 反应 4.25h， 生成
  参考文献：
  名称：

  3D QSAR study of hypolipidemic asarones by comparative molecular surface analysis

  摘要：

  Three-dimensional quantitative structure-activity relationship (3D QSAR) modeled for alpha-asarone derivatives using the comparative molecular surface analysis (CoMSA) allowed us to reveal a correlation between the activity of these compounds and the electrostatic potential at the molecular surface. The grid formalism (s-CoMSA) allowed us to indicate a pharmacophore that is of key importance for compound activity. The CoMSA formalism coupled with the iterative variable elimination method gives a highly predictive model. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2005.10.014
• 作为产物：
  描述：

  吗啉 、 聚合甲醛 、 3',4',5'-三甲氧基苯乙酮 在 盐酸 作用下， 生成 3'-Morpholino-3,4,5-trimethoxy-propiophenon
  参考文献：
  名称：

  Potential Cancerocidal Agents. I. The Aromatic System of Podophyllotoxin (Part A)^1,2

  摘要：

  DOI：

  10.1021/jo01078a019

文献信息

• 3D QSAR study of hypolipidemic asarones by comparative molecular surface analysis
  作者：Tomasz Magdziarz、Bozena Łozowicka、Rafał Gieleciak、Andrzej Bąk、Jarosław Polański、Zdzisław Chilmonczyk

  DOI：10.1016/j.bmc.2005.10.014

  日期：2006.3

  Three-dimensional quantitative structure-activity relationship (3D QSAR) modeled for alpha-asarone derivatives using the comparative molecular surface analysis (CoMSA) allowed us to reveal a correlation between the activity of these compounds and the electrostatic potential at the molecular surface. The grid formalism (s-CoMSA) allowed us to indicate a pharmacophore that is of key importance for compound activity. The CoMSA formalism coupled with the iterative variable elimination method gives a highly predictive model. (c) 2005 Elsevier Ltd. All rights reserved.
• Potential Cancerocidal Agents. I. The Aromatic System of Podophyllotoxin (Part A)^1,2
  作者：GEORGE R. PETTIT、DAVID S. ALKALAY

  DOI：10.1021/jo01078a019

  日期：1960.8