1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 2-ethoxy-1-[(4-{2-[2-(2H5)ethyl-2H-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1H-1,3-benzodiazole-7-carboxylate

• ChemBase编号: 168460
• 分子式: C35H38N6O6
• 平均质量: 638.71282
• 单一同位素质量: 638.28528297
• SMILES: c1ccc(c2c1nc(n2Cc1ccc(cc1)c1ccccc1c1nnn(n1)CC)OCC)C(=O)OC(OC(=O)OC1CCCCC1)C
• Canonical SMILES: CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1nnn(n1)CC)c(ccc2)C(=O)OC(OC(=O)OC1CCCCC1)C
• InChI: InChI=1S/C35H38N6O6/c1-4-41-38-32(37-39-41)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: IPKUBVHJAZIDCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 2-ethoxy-1-[(4-{2-[2-(^2H₅)ethyl-2H-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-[2-(^2H₅)ethyl-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1,3-benzodiazole-4-carboxylate
• 别名: 2-Ethoxy-1-[[2'-(2-(ethyl-d5)-2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-benzimidazole-7-carboxylic Acid 1-[[(Cyclohexyloxy)carbonyl]oxy]ethyl Ester; 2H-2-Ethyl-d5 Candesartan Cilexetil

登记号

• PubChem SID: 162262592
• PubChem CID: 71316551

理论计算性质

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 8.75071
• LogD (pH = 7.4): 8.750778
• Log P: 8.750779
• 摩尔折射率: 197.3846 cm^3
• 极化性: 70.214226 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: Chloroform; Methanol
• 外观: White Solid
• 熔点: 99-102°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - E900877

Labelled Candesartan Cilexetil impurity.

参考文献

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