Butyl-{3-oxo-3-[7-(2,2,2-trifluoro-acetylamino)-2,3-dihydro-benzo[1,4]dioxin-6-yl]-propyl}-carbamic acid benzyl ester | 256411-79-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: Butyl-{3-oxo-3-[7-(2,2,2-trifluoro-acetylamino)-2,3-dihydro-benzo[1,4]dioxin-6-yl]-propyl}-carbamic acid benzyl ester
• CAS: 256411-79-7
• 化学式: C₂₅H₂₇F₃N₂O₆
• 分子量: 508.494
• InChiKey: SJRFMCKABHMFOY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.97
• 重原子数：
  36.0
• 可旋转键数：
  10.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  94.17
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  Butyl-{3-oxo-3-[7-(2,2,2-trifluoro-acetylamino)-2,3-dihydro-benzo[1,4]dioxin-6-yl]-propyl}-carbamic acid benzyl ester 在 lithium hydroxide 作用下， 以 四氢呋喃 为溶剂， 以100%的产率得到[3-(7-Amino-2,3-dihydro-benzo[1,4]dioxin-6-yl)-3-oxo-propyl]-butyl-carbamic acid benzyl ester
  参考文献：
  名称：

  Synthesis and in vitro cytotoxicity of hexacyclic camptothecin analogues

  摘要：

  A series of C(7)-N-alkylaminoethyl-C(10), C(11)-methylenedioxy- and ethylenedioxy-camptothecin (3a-g, 4a-h) were prepared. Their syntheses and in vitro cytotoxicity were reported. Among 15 derivatives, 3a and 3b showed more potent cytotoxicity than Camptothecin, especially in CAOV-3 cell line. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(99)00555-7
• 作为产物：
  描述：

  N-(7-Acryloyl-2,3-dihydro-benzo[1,4]dioxin-6-yl)-2,2,2-trifluoro-acetamide 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 Butyl-{3-oxo-3-[7-(2,2,2-trifluoro-acetylamino)-2,3-dihydro-benzo[1,4]dioxin-6-yl]-propyl}-carbamic acid benzyl ester
  参考文献：
  名称：

  Synthesis and in vitro cytotoxicity of hexacyclic camptothecin analogues

  摘要：

  A series of C(7)-N-alkylaminoethyl-C(10), C(11)-methylenedioxy- and ethylenedioxy-camptothecin (3a-g, 4a-h) were prepared. Their syntheses and in vitro cytotoxicity were reported. Among 15 derivatives, 3a and 3b showed more potent cytotoxicity than Camptothecin, especially in CAOV-3 cell line. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(99)00555-7