2-(2H5)ethoxy-1-({4-[2-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl}methyl)-1H-1,3-benzodiazole-7-carboxylic acid

• ChemBase编号: 161081
• 分子式: C25H20N4O5
• 平均质量: 456.4501
• 单一同位素质量: 456.14336976
• SMILES: c1cc(c2c(c1)nc(n2Cc1ccc(cc1)c1ccccc1c1[nH]c(=O)on1)OCC)C(=O)O
• Canonical SMILES: CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1noc(=O)[nH]1)c(ccc2)C(=O)O
• InChI: InChI=1S/C25H20N4O5/c1-2-33-24-26-20-9-5-8-19(23(30)31)21(20)29(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-25(32)34-28-22/h3-13H,2,14H2,1H3,(H,30,31)(H,27,28,32)
• InChIKey: KGSXMPPBFPAXLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(^2H₅)ethoxy-1-({4-[2-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl}methyl)-1H-1,3-benzodiazole-7-carboxylic acid
• IUPAC传统名: 2-(^2H₅)ethoxy-3-({4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl}methyl)-1,3-benzodiazole-4-carboxylic acid
• 别名: 1-[[2'-(2,5-Dihydro-5-oxo-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl]methyl]-2-(ethoxy-d5)-1H-benzimidazole-7-carboxylic Acid; 2-(Ethoxy-d5)-1-[[2'-(4,5-dihydro-5-oxo-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl]benzimidazole-7-carboxylic Acid; TAK 536-d5; Azilsartan-d5

登记号

• CAS号: 1346599-45-8
• PubChem SID: 162255216
• PubChem CID: 71313604

理论计算性质

• Acid pKa: 2.9726665
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5378458
• LogD (pH = 7.4): 1.5937049
• Log P: 4.820512
• 摩尔折射率: 123.3836 cm^3
• 极化性: 49.20446 Å^3
• 极化表面积: 115.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 176-181°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - A926902

Labelled Azilsartan (A926900). An analgesic and antiinflammatory drugs containing angiotensin II antagonists.

参考文献

• Kohara, Y., et al.: J. Med. Chem., 39, 5228 (1996)
• Plomgaard, P., et al.: Diabetes, 54, 2939 (1996)
• Fenton, C., et al.: Drugs, 2005, 65, 537,