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

• ChemBase编号: 168455
• 分子式: C26H24N6O3
• 平均质量: 468.50716
• 单一同位素质量: 468.19098866
• SMILES: c1ccc(c2c1nc(n2Cc1ccc(cc1)c1ccccc1c1nn(nn1)CC)OCC)C(=O)O
• Canonical SMILES: CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1nnn(n1)CC)c(ccc2)C(=O)O
• InChI: InChI=1S/C26H24N6O3/c1-3-32-29-24(28-30-32)20-9-6-5-8-19(20)18-14-12-17(13-15-18)16-31-23-21(25(33)34)10-7-11-22(23)27-26(31)35-4-2/h5-15H,3-4,16H2,1-2H3,(H,33,34)
• InChIKey: OFOKUACFEHSBTR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 1246819-02-2
• PubChem SID: 162262587
• PubChem CID: 68040906

理论计算性质

• Acid pKa: 2.9726703
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.3438957
• LogD (pH = 7.4): 2.3567855
• Log P: 5.6315465
• 摩尔折射率: 154.8821 cm^3
• 极化性: 52.590076 Å^3
• 极化表面积: 107.95 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; Methanol
• 外观: Off-White Solid
• 熔点: 154-159°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - E900865

Candesartan (C175575) impurity.