1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 2-ethoxy-1-({4-[2-(1-ethyl-1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-1,3-benzodiazole-7-carboxylate

• ChemBase编号: 168457
• 分子式: C35H38N6O6
• 平均质量: 638.71282
• 单一同位素质量: 638.28528297
• SMILES: c1ccc(c2c1nc(n2Cc1ccc(cc1)c1ccccc1c1nnnn1CC)OCC)C(=O)OC(OC(=O)OC1CCCCC1)C
• Canonical SMILES: CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1nnnn1CC)c(ccc2)C(=O)OC(OC(=O)OC1CCCCC1)C
• InChI: InChI=1S/C35H38N6O6/c1-4-41-32(37-38-39-41)28-15-10-9-14-27(28)25-20-18-24(19-21-25)22-40-31-29(16-11-17-30(31)36-34(40)44-5-2)33(42)45-23(3)46-35(43)47-26-12-7-6-8-13-26/h9-11,14-21,23,26H,4-8,12-13,22H2,1-3H3
• InChIKey: HKUZPIFWPFYKBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 2-ethoxy-1-({4-[2-(1-ethyl-1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-1,3-benzodiazole-7-carboxylate
• IUPAC传统名: 1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 2-ethoxy-3-({4-[2-(1-ethyl-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1,3-benzodiazole-4-carboxylate
• 别名: 2-Ethoxy-1-[[2'-(1-ethyl-1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-benzimidazole-7-carboxylic Acid 1-[[(Cyclohexyloxy)carbonyl]oxy]ethyl Ester; Candesartan Cilexetil Impurity E; (RS)-1-[[(Cyclohexyloxy)carbonyl]oxy]ethyl-2-ethoxy-1-[[2’-(1-ethyl-1H-tetrazol-5-yl)-4-biphenylyl]methyl]-1H-benzimidazole-7-carboxylate; 1H-1-Ethyl Candesartan Cilexetil

登记号

• CAS号: 914613-35-7
• PubChem SID: 162262589
• PubChem CID: 58852611

理论计算性质

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 8.011935
• LogD (pH = 7.4): 8.012004
• Log P: 8.012005
• 摩尔折射率: 197.3846 cm^3
• 极化性: 70.1371 Å^3
• 极化表面积: 132.48 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 83-85°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - E900870

Candesartan Cilexetil Impurity E (PHARMEUROPA).

参考文献

• Cagigal, E., et al.: J. Chromatogr., 26, 477 (2001)
• Bakshi, M., et al.: J. Pharm. Biomed. Anal., 28, 1011 (2001)