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

• ChemBase ID: 184612
• Molecular Formular: C20H26N2O2
• Molecular Mass: 326.43264
• Monoisotopic Mass: 326.19942808
• SMILES: c12c(c3c([nH]c1=O)cccc3)oc(n2)CCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCc1nc2c(o1)c1ccccc1[nH]c2=O
• InChI: InChI=1S/C20H26N2O2/c1-2-3-4-5-6-7-8-9-14-17-22-18-19(24-17)15-12-10-11-13-16(15)21-20(18)23/h10-13H,2-9,14H2,1H3,(H,21,23)
• InChIKey: VUPRNMRWZLBKGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240522
• PubChem CID: 1787826

CALCULATED PROPERTIES

• Acid pKa: 9.153111
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.3669114
• LogD (pH = 7.4): 5.3597836
• Log P: 5.367003
• Molar Refractivity: 96.7602 cm^3
• Polarizability: 37.914944 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds