methyl 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-carboxylate

• ChemBase编号: 161083
• 分子式: C26H22N4O5
• 平均质量: 470.47668
• 单一同位素质量: 470.15901982
• SMILES: c1cc(c2c(c1)nc(n2Cc1ccc(cc1)c1ccccc1c1[nH]c(=O)on1)OCC)C(=O)OC
• Canonical SMILES: CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1noc(=O)[nH]1)c(ccc2)C(=O)OC
• InChI: InChI=1S/C26H22N4O5/c1-3-34-25-27-21-10-6-9-20(24(31)33-2)22(21)30(25)15-16-11-13-17(14-12-16)18-7-4-5-8-19(18)23-28-26(32)35-29-23/h4-14H,3,15H2,1-2H3,(H,28,29,32)
• InChIKey: PCMXVTVLQVGYLX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162255218
• PubChem CID: 71313606

理论计算性质

• Acid pKa: 9.210068
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.429956
• LogD (pH = 7.4): 5.4241977
• Log P: 5.430106
• 摩尔折射率: 128.1527 cm^3
• 极化性: 51.301632 Å^3
• 极化表面积: 104.04 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: Acetone
• 外观: White Solid

详细说明

Toronto Research Chemicals - A926907

Labelled Azilsartan (A926902) derivative. Used in the synthesis of angiotensin II receptor antagonist.

参考文献

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