6-hexyl-7-hydroxy-3-{imidazo[1,2-a]pyridin-2-yl}-2H-chromen-2-one

• ChemBase ID: 180913
• Molecular Formular: C22H22N2O3
• Molecular Mass: 362.42168
• Monoisotopic Mass: 362.16304257
• SMILES: c1(c2nc3n(c2)cccc3)c(=O)oc2c(c1)cc(c(c2)O)CCCCCC
• Canonical SMILES: CCCCCCc1cc2cc(c(=O)oc2cc1O)c1nc2n(c1)cccc2
• InChI: InChI=1S/C22H22N2O3/c1-2-3-4-5-8-15-11-16-12-17(22(26)27-20(16)13-19(15)25)18-14-24-10-7-6-9-21(24)23-18/h6-7,9-14,25H,2-5,8H2,1H3
• InChIKey: GYNSVGHBPJEPRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hexyl-7-hydroxy-3-{imidazo[1,2-a]pyridin-2-yl}-2H-chromen-2-one
• IUPAC Traditional name: 6-hexyl-7-hydroxy-3-{imidazo[1,2-a]pyridin-2-yl}chromen-2-one

Database IDs

• PubChem SID: 164236823
• PubChem CID: 5470855

CALCULATED PROPERTIES

• Acid pKa: 7.9877634
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.0514946
• LogD (pH = 7.4): 4.957131
• Log P: 5.0563006
• Molar Refractivity: 105.5342 cm^3
• Polarizability: 39.893776 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds