3-phenyl-4-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1,2-oxazole

• ChemBase ID: 469977
• Molecular Formular: C22H18N4O2
• Molecular Mass: 370.40392
• Monoisotopic Mass: 370.14297584
• SMILES: c1(C(=O)N2Cc3nc([nH]c3CC2)c2ccccc2)c(noc1)c1ccccc1
• Canonical SMILES: O=C(c1conc1c1ccccc1)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C22H18N4O2/c27-22(17-14-28-25-20(17)15-7-3-1-4-8-15)26-12-11-18-19(13-26)24-21(23-18)16-9-5-2-6-10-16/h1-10,14H,11-13H2,(H,23,24)
• InChIKey: PAQBRJYKTYXTJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-4-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1,2-oxazole
• IUPAC Traditional name: 3-phenyl-4-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1,2-oxazole
• Synonyms: 2-phenyl-5-[(3-phenylisoxazol-4-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.739908
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.876672
• LogD (pH = 7.4): 3.1082704
• Log P: 3.1122928
• Molar Refractivity: 116.5803 cm^3
• Polarizability: 41.578613 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.15
• LOG S: -2.88
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3