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

• ChemBase编号: 166028
• 分子式: C22H16N6O3
• 平均质量: 412.40084
• 单一同位素质量: 412.1283884
• SMILES: c1ccc(c2c1[nH]c(=O)n2Cc1ccc(cc1)c1ccccc1c1nnn[nH]1)C(=O)O
• Canonical SMILES: OC(=O)c1cccc2c1n(Cc1ccc(cc1)c1ccccc1c1nnn[nH]1)c(=O)[nH]2
• InChI: InChI=1S/C22H16N6O3/c29-21(30)17-6-3-7-18-19(17)28(22(31)23-18)12-13-8-10-14(11-9-13)15-4-1-2-5-16(15)20-24-26-27-25-20/h1-11H,12H2,(H,23,31)(H,29,30)(H,24,25,26,27)
• InChIKey: KLCPKPIDOPBIQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-3-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-2,3-dihydro-1H-1,3-benzodiazole-4-carboxylic acid
• IUPAC传统名: 2-oxo-3-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-1,3-benzodiazole-4-carboxylic acid
• 别名: 2,3-Dihydro-2-oxo-3-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-benzimidazole-4-carboxylic Acid; 2,3-Dihydro-2-oxo-3-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-benzimidazole-4-carboxylic Acid; CV 15959; O-Desethyl Candesartan

登记号

• CAS号: 168434-02-4
• PubChem SID: 162260161
• PubChem CID: 10047287

理论计算性质

• Acid pKa: 3.2855906
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.2250447
• LogD (pH = 7.4): -1.5177262
• Log P: 3.50025
• 摩尔折射率: 127.4779 cm^3
• 极化性: 43.796215 Å^3
• 极化表面积: 124.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D282040

O-Desethyl Candesartan is a metabolite of Candesartan (C175575) in human blood plasma and urine.

参考文献

• Farthing, D., et al.: J. Chromatogr., 704, 374 (1997)
• Ritter, M., et al.: J. Pharm. Biomed. Anal., 15, 1539 (1997)