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

• ChemBase ID: 312776
• Molecular Formular: C25H20N4O5
• Molecular Mass: 456.4501
• Monoisotopic Mass: 456.14336976
• SMILES: c1(nc2c(n1Cc1ccc(cc1)c1c(cccc1)c1[nH]oc(=O)n1)c(ccc2)C(=O)O)OCC
• Canonical SMILES: CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1[nH]oc(=O)n1)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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-1-({4-[2-(5-oxo-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl}methyl)-1H-1,3-benzodiazole-7-carboxylic acid
• IUPAC Traditional name: 2-ethoxy-3-({4-[2-(5-oxo-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl}methyl)-1,3-benzodiazole-4-carboxylic acid
• Synonyms: Azilsartan (TAK-536); Azilsartan; 阿奇沙坦

Database IDs

• CAS Number: 147403-03-0

CALCULATED PROPERTIES

• Acid pKa: 3.517133
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.7447896
• LogD (pH = 7.4): 0.7401024
• Log P: 4.612383
• Molar Refractivity: 133.7985 cm^3
• Polarizability: 49.20469 Å^3
• Polar Surface Area: 115.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: RAAS

Product Information

• Salt Data: Free Base