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

• ChemBase编号: 163593
• 分子式: C32H32N6O6
• 平均质量: 596.63308
• 单一同位素质量: 596.23833277
• SMILES: c1ccc(c2c1nc(n2Cc1ccc(cc1)c1ccccc1c1nnn[nH]1)OC)C(=O)OC(OC(=O)OC1CCCCC1)C
• Canonical SMILES: COc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1nnn[nH]1)c(ccc2)C(=O)OC(OC(=O)OC1CCCCC1)C
• InChI: InChI=1S/C32H32N6O6/c1-20(43-32(40)44-23-9-4-3-5-10-23)42-30(39)26-13-8-14-27-28(26)38(31(33-27)41-2)19-21-15-17-22(18-16-21)24-11-6-7-12-25(24)29-34-36-37-35-29/h6-8,11-18,20,23H,3-5,9-10,19H2,1-2H3,(H,34,35,36,37)
• InChIKey: ICNSKCNGTUJNOH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 1026042-12-5
• PubChem SID: 162257728
• PubChem CID: 9960264

理论计算性质

• Acid pKa: 4.23303
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 6.046689
• LogD (pH = 7.4): 5.5745955
• Log P: 7.174713
• 摩尔折射率: 172.6714 cm^3
• 极化性: 64.692154 Å^3
• 极化表面积: 143.34 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Off- White to Pale Yellow solid
• 熔点: 99-100°C

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - C175585

An analog of Candesartan Cilexetil.