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

• ChemBase编号: 166158
• 分子式: C31H30N6O6
• 平均质量: 582.6065
• 单一同位素质量: 582.22268271
• SMILES: c1ccc(c2c1[nH]c(=O)n2Cc1ccc(cc1)c1ccccc1c1nnn[nH]1)C(=O)OC(OC(=O)OC1CCCCC1)C
• Canonical SMILES: CC(OC(=O)c1cccc2c1n(Cc1ccc(cc1)c1ccccc1c1nnn[nH]1)c(=O)[nH]2)OC(=O)OC1CCCCC1
• InChI: InChI=1S/C31H30N6O6/c1-19(42-31(40)43-22-8-3-2-4-9-22)41-29(38)25-12-7-13-26-27(25)37(30(39)32-26)18-20-14-16-21(17-15-20)23-10-5-6-11-24(23)28-33-35-36-34-28/h5-7,10-17,19,22H,2-4,8-9,18H2,1H3,(H,32,39)(H,33,34,35,36)
• InChIKey: UEJMFQHOVKQHHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 2-oxo-3-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-2,3-dihydro-1H-1,3-benzodiazole-4-carboxylate
• IUPAC传统名: 1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 2-oxo-3-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-1,3-benzodiazole-4-carboxylate
• 别名: 2,3-Dihydro-2-oxo-3-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-benzimidazole-4-carboxylic Acid 1-[[(Cyclohexyloxy)carbonyl]oxy]ethyl Ester; O-Desethyl Candesartan Cilexetil

登记号

• CAS号: 869631-11-8
• PubChem SID: 162260291
• PubChem CID: 46783540

理论计算性质

• Acid pKa: 4.232596
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 5.2272367
• LogD (pH = 7.4): 4.755239
• Log P: 6.3553634
• 摩尔折射率: 169.9804 cm^3
• 极化性: 61.367474 Å^3
• 极化表面积: 148.63 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO
• 外观: White Solid
• 熔点: 237-239°C (dec.)

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - D288855

Used for the preparation of Candesartan cilexetil.

参考文献

• Lu, R., et al.: Tetrahedr. Lett., 41, 2817 (2000)