8-(2-hydroxy-3-isopropylamino-propoxy)-3,4-dihydro-2H-benzo[f][1,4]oxazepin-5-one | 41935-66-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶嗪类
• 英文名称: 8-(2-hydroxy-3-isopropylamino-propoxy)-3,4-dihydro-2H-benzo[f][1,4]oxazepin-5-one
• 英文别名: 8-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
• CAS: 41935-66-4
• 化学式: C₁₅H₂₂N₂O₄
• 分子量: 294.351
• InChiKey: NBIQBNVNXPHCDH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  21
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  79.8
• 氢给体数：
  3
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  8-hydroxy-3,4-dihydro-1,4-benzoxazepin-5(2H)-one 在 sodium hydroxide 作用下， 以 甲醇 、 异丙醇 为溶剂， 生成 8-(2-hydroxy-3-isopropylamino-propoxy)-3,4-dihydro-2H-benzo[f][1,4]oxazepin-5-one
  参考文献：
  名称：

  新的肾上腺素能阻断剂的选择性。（3-氨基-2-羟基丙氧基）苯甲酰胺。

  摘要：

  DOI：

  10.1021/jm00263a024

文献信息

• Cardioselectivity as a function of molecular structure in .beta.-adrenoceptor blocking agents of the 1-(para-substituted aryloxy)-3-(isopropylamino)propan-2-ol type
  作者：Mordechai Erez、Gad Shtacher、Marta Weinstock

  DOI：10.1021/jm00207a025

  日期：1978.9

  The relationship between molecular structure and cardioselectivity is described in the 1-(para-substituted aryl-oxy)-3-(isoprophylamino)propan-2-ol type of beta-adrenoceptor blocking agents. Cardioselectivity in the aforementioned series requires that the aromatic substitution in the position para to the amino alcohol side chain will have a minimal linear length of 5.0 A. Highest cardioselectivity is obtained when this para substituent is a rigid group coplanar with the aromatic ring. This may result from steric hindrance for binding at the beta2-adrenoceptor subtype which does not occur in the beta1 subtype. Evidence in favor of this suggestion was obtained by the finding that the trans isomer of 1-[4-(1-propenyl)-2-methoxyphenoxy]-3-(isopropylamino)propan-2-ol is cardioselective (beta1/beta2 = 25), whereas the cis isomer is beta2 selective (beta1/beta2 = 0.1).
• Selectivity in new .beta.-adrenergic blocking agents. (3-Amino-2-hydroxypropoxy)benzamides
  作者：G. Shtacher、M. Erez、S. Cohen

  DOI：10.1021/jm00263a024

  日期：1973.5