diethyl 2,6-dimethyl-4-[5-(RS-1-(1-naphthyl)prop-2-yl)-3-methylisoxazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate | 1408170-28-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: diethyl 2,6-dimethyl-4-[5-(RS-1-(1-naphthyl)prop-2-yl)-3-methylisoxazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
• 英文别名: Diethyl 2,6-dimethyl-4-[3-methyl-5-(1-naphthalen-1-ylpropan-2-yl)-1,2-oxazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate；diethyl 2,6-dimethyl-4-[3-methyl-5-(1-naphthalen-1-ylpropan-2-yl)-1,2-oxazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
• CAS: 1408170-28-4
• 化学式: C₃₀H₃₄N₂O₅
• 分子量: 502.61
• InChiKey: GEYZZCYCDOWBPX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6
• 重原子数：
  37
• 可旋转键数：
  10
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  90.7
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  4-(4',5'-dihydro-4',4'-dimethyl-Δ²-oxazolin-2-yl)-3,5-dimethylisoxazole 在 ammonium hydroxide 、 正丁基锂 、 三氟甲烷磺酸甲酯 作用下， 以 四氢呋喃 、 乙醇 、 正己烷 、 二氯甲烷 为溶剂， -78.0~110.0 ℃ 、275.8 kPa 条件下， 反应 52.5h， 生成 diethyl 2,6-dimethyl-4-[5-(RS-1-(1-naphthyl)prop-2-yl)-3-methylisoxazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
  参考文献：
  名称：

  4-Isoxazolyl-1,4-dihydropyridines exhibit binding at the multidrug-resistance transporter

  摘要：

  The 4-isoxazolyl-dihydropyridines (IDHPs) exhibit inhibition of the multidrug-resistance transporter (MDR-1), and exhibit an SAR distinct from their activity at voltage gated calcium channels (VGCC). Among the four most active IDHPs, three were branched at C-5 of the isoxazole, including the most active analog, 1k. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2012.09.022

文献信息

• 4-Isoxazolyl-1,4-dihydropyridines exhibit binding at the multidrug-resistance transporter
  作者：Victoria Hulubei、Scott B. Meikrantz、David A. Quincy、Tina Houle、John I. McKenna、Mark E. Rogers、Scott Steiger、N.R. Natale

  DOI：10.1016/j.bmc.2012.09.022

  日期：2012.11

  The 4-isoxazolyl-dihydropyridines (IDHPs) exhibit inhibition of the multidrug-resistance transporter (MDR-1), and exhibit an SAR distinct from their activity at voltage gated calcium channels (VGCC). Among the four most active IDHPs, three were branched at C-5 of the isoxazole, including the most active analog, 1k. (C) 2012 Elsevier Ltd. All rights reserved.