7-methoxy-3-(1,2-oxazol-3-yl)-6-propyl-4H-chromen-4-one

• ChemBase ID: 191459
• Molecular Formular: C16H15NO4
• Molecular Mass: 285.2946
• Monoisotopic Mass: 285.10010797
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CCC)OC)c1nocc1
• Canonical SMILES: CCCc1cc2c(cc1OC)occ(c2=O)c1nocc1
• InChI: InChI=1S/C16H15NO4/c1-3-4-10-7-11-15(8-14(10)19-2)20-9-12(16(11)18)13-5-6-21-17-13/h5-9H,3-4H2,1-2H3
• InChIKey: YYKWPLXZCNUSRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-3-(1,2-oxazol-3-yl)-6-propyl-4H-chromen-4-one
• IUPAC Traditional name: 7-methoxy-3-(1,2-oxazol-3-yl)-6-propylchromen-4-one

Database IDs

• PubChem SID: 164247369
• PubChem CID: 3738406

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3328514
• LogD (pH = 7.4): 3.3328516
• Log P: 3.3328516
• Molar Refractivity: 77.5166 cm^3
• Polarizability: 29.24368 Å^3
• Polar Surface Area: 61.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds