1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one | 156698-77-0

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 直链 1,3-二芳基丙烷
• 英文名称: 1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
• CAS: 156698-77-0
• 化学式: C₂₇H₂₆O₄
• 分子量: 414.501
• InChiKey: OQCRRUGVDZYQTQ-UHFFFAOYSA-N

物化性质

• 沸点：
  617.7±55.0 °C(predicted)
• 密度：
  1.162±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.21
• 重原子数：
  31.0
• 可旋转键数：
  9.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  55.76
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one 、 溶剂黄146 在 一水合肼 作用下， 生成 1-[5-[2-Hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
  参考文献：
  名称：

  Synthesis and molecular modelling studies of prenylated pyrazolines as MAO-B inhibitors

  摘要：

  A series of N-substituted-3-[(2'-hydroxy-40-prenyloxy)-phenyl]-5-phenyl-4,5-dihydro-(1H)-pyrazolines were synthesized and tested on human monoamine oxidase-A and -B isoforms. Structure-activity relationships and molecular modelling showed that some substitutions, such as benzyloxy or chlorine atom, improve the best interaction with active site of hMAO-B. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.09.061
• 作为产物：
  描述：

  4-苄氧基苯甲醛 、 1-[2-羟基-4-(3-甲基-2-丁烯氧基)-苯基]-乙酮 在 barium hydroxide octahydrate 作用下， 以 乙醇 为溶剂， 反应 24.0h， 生成 1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
  参考文献：
  名称：

  Synthesis and molecular modelling studies of prenylated pyrazolines as MAO-B inhibitors

  摘要：

  A series of N-substituted-3-[(2'-hydroxy-40-prenyloxy)-phenyl]-5-phenyl-4,5-dihydro-(1H)-pyrazolines were synthesized and tested on human monoamine oxidase-A and -B isoforms. Structure-activity relationships and molecular modelling showed that some substitutions, such as benzyloxy or chlorine atom, improve the best interaction with active site of hMAO-B. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.09.061

文献信息

• Synthesis and molecular modelling studies of prenylated pyrazolines as MAO-B inhibitors
  作者：Rossella Fioravanti、Adriana Bolasco、Fedele Manna、Francesca Rossi、Francisco Orallo、Matilde Yáñez、Alberto Vitali、Francesco Ortuso、Stefano Alcaro

  DOI：10.1016/j.bmcl.2010.09.061

  日期：2010.11

  A series of N-substituted-3-[(2'-hydroxy-40-prenyloxy)-phenyl]-5-phenyl-4,5-dihydro-(1H)-pyrazolines were synthesized and tested on human monoamine oxidase-A and -B isoforms. Structure-activity relationships and molecular modelling showed that some substitutions, such as benzyloxy or chlorine atom, improve the best interaction with active site of hMAO-B. (C) 2010 Elsevier Ltd. All rights reserved.