5-(1-benzofuran-2-carbonyl)-3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase ID: 596260
• Molecular Formular: C21H16N2O3
• Molecular Mass: 344.36334
• Monoisotopic Mass: 344.11609238
• SMILES: c12c(noc2CCN(C(=O)c2oc3c(c2)cccc3)C1)c1ccccc1
• Canonical SMILES: O=C(c1cc2c(o1)cccc2)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C21H16N2O3/c24-21(19-12-15-8-4-5-9-17(15)25-19)23-11-10-18-16(13-23)20(22-26-18)14-6-2-1-3-7-14/h1-9,12H,10-11,13H2
• InChIKey: BIGOTSVTQTXIBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzofuran-2-carbonyl)-3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC Traditional name: 5-(1-benzofuran-2-carbonyl)-3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• Synonyms: 5-(1-benzofuran-2-ylcarbonyl)-3-phenyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2036448
• LogD (pH = 7.4): 3.2036452
• Log P: 3.2036452
• Molar Refractivity: 97.7647 cm^3
• Polarizability: 38.881397 Å^3
• Polar Surface Area: 59.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.49
• LOG S: -4.42
• Polar Surface Area: 59.48 Å^2
• Rotatable Bonds: 2