2-benzyl-4H,5H-[1,3]oxazolo[4,5-c]quinolin-4-one

• ChemBase ID: 208188
• Molecular Formular: C17H12N2O2
• Molecular Mass: 276.28938
• Monoisotopic Mass: 276.08987763
• SMILES: c12c(c3c([nH]c1=O)cccc3)oc(n2)Cc1ccccc1
• Canonical SMILES: O=c1[nH]c2ccccc2c2c1nc(o2)Cc1ccccc1
• InChI: InChI=1S/C17H12N2O2/c20-17-15-16(12-8-4-5-9-13(12)18-17)21-14(19-15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,20)
• InChIKey: IRTKTQVQULTTFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-4H,5H-[1,3]oxazolo[4,5-c]quinolin-4-one
• IUPAC Traditional name: 2-benzyl-5H-[1,3]oxazolo[4,5-c]quinolin-4-one

Database IDs

• PubChem SID: 164264098
• PubChem CID: 563805

CALCULATED PROPERTIES

• Acid pKa: 9.134447
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.944162
• LogD (pH = 7.4): 2.9367244
• Log P: 2.9442575
• Molar Refractivity: 80.0472 cm^3
• Polarizability: 30.926971 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds