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

• ChemBase编号: 163595
• 分子式: C25H22N6O3
• 平均质量: 454.48058
• 单一同位素质量: 454.17533859
• SMILES: c1ccc(c2c1nc(n2Cc1ccc(cc1)c1ccccc1c1[nH]nnn1)OCC)C(=O)OC
• Canonical SMILES: CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1[nH]nnn1)c(ccc2)C(=O)OC
• InChI: InChI=1S/C25H22N6O3/c1-3-34-25-26-21-10-6-9-20(24(32)33-2)22(21)31(25)15-16-11-13-17(14-12-16)18-7-4-5-8-19(18)23-27-29-30-28-23/h4-14H,3,15H2,1-2H3,(H,27,28,29,30)
• InChIKey: RBPFEPGTRLLUKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-ethoxy-1-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-1,3-benzodiazole-7-carboxylate
• IUPAC传统名: methyl 2-ethoxy-3-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1,3-benzodiazole-4-carboxylate
• 别名: 2-Ethoxy-1-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-benzimidazole-7-carboxylic Acid Methyl Ester; Methyl 2-Ethoxy-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]benzimidazole-7-carboxylate; Candesartan Methyl Ester

登记号

• CAS号: 139481-69-9
• PubChem SID: 162257730
• PubChem CID: 15654696

理论计算性质

• Acid pKa: 4.2330356
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8942776
• LogD (pH = 7.4): 3.4221845
• Log P: 5.022302
• 摩尔折射率: 139.6866 cm^3
• 极化性: 51.089355 Å^3
• 极化表面积: 107.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Off-White Solid
• 熔点: 169-173°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - C175595

An intermediate in the preparation of Candesartan (C175575).

参考文献

• Kohara, Y., et al.: J. Med. Chem., 39, 5228 (1996)