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

• ChemBase ID: 183624
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: c12c(c3c([nH]c1=O)cccc3)oc(n2)CCC
• Canonical SMILES: CCCc1nc2c(o1)c1ccccc1[nH]c2=O
• InChI: InChI=1S/C13H12N2O2/c1-2-5-10-15-11-12(17-10)8-6-3-4-7-9(8)14-13(11)16/h3-4,6-7H,2,5H2,1H3,(H,14,16)
• InChIKey: WHTFZCDVWWLIFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239534
• PubChem CID: 608301

CALCULATED PROPERTIES

• Acid pKa: 9.153268
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2549305
• LogD (pH = 7.4): 2.2478058
• Log P: 2.2550223
• Molar Refractivity: 64.5532 cm^3
• Polarizability: 25.007637 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