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

• ChemBase ID: 163589
• Molecular Formular: C28H28N6O3
• Molecular Mass: 496.56032
• Monoisotopic Mass: 496.22228879
• SMILES: c1ccc(c2c1nc(n2Cc1ccc(cc1)c1ccccc1c1[nH]nnn1)OCC)C(=O)OC(C)(C)C
• Canonical SMILES: CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1[nH]nnn1)c(ccc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H28N6O3/c1-5-36-27-29-23-12-8-11-22(26(35)37-28(2,3)4)24(23)34(27)17-18-13-15-19(16-14-18)20-9-6-7-10-21(20)25-30-32-33-31-25/h6-16H,5,17H2,1-4H3,(H,30,31,32,33)
• InChIKey: ICTNQSYVECBWHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-ethoxy-1-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-1,3-benzodiazole-7-carboxylate
• IUPAC Traditional name: tert-butyl 2-ethoxy-3-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1,3-benzodiazole-4-carboxylate
• Synonyms: 2-Ethoxy-1-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-benzimidazole-7-carboxylic Acid tert-Butyl Ester; Candesartan tert-Butyl Ester

Database IDs

• CAS Number: 1246820-49-4
• PubChem SID: 162257724
• PubChem CID: 71314493

CALCULATED PROPERTIES

• Acid pKa: 4.2330303
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.9482374
• LogD (pH = 7.4): 4.4761443
• Log P: 6.076262
• Molar Refractivity: 153.4922 cm^3
• Polarizability: 56.62398 Å^3
• Polar Surface Area: 107.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - C175565

Candesartan analog as angiotensin II antagonist.