4-methyl-7-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methoxy]-2H-chromen-2-one

• ChemBase ID: 201611
• Molecular Formular: C20H17NO4
• Molecular Mass: 335.35328
• Monoisotopic Mass: 335.11575803
• SMILES: N1=C(CC(O1)COc1cc2oc(=O)cc(c2cc1)C)c1ccccc1
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)OCC1ON=C(C1)c1ccccc1
• InChI: InChI=1S/C20H17NO4/c1-13-9-20(22)24-19-11-15(7-8-17(13)19)23-12-16-10-18(21-25-16)14-5-3-2-4-6-14/h2-9,11,16H,10,12H2,1H3
• InChIKey: VMRUSQJJHDHSOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-7-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methoxy]-2H-chromen-2-one
• IUPAC Traditional name: 4-methyl-7-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methoxy]chromen-2-one

Database IDs

• PubChem SID: 164257521
• PubChem CID: 2815899

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.664525
• LogD (pH = 7.4): 3.6699314
• Log P: 3.6700008
• Molar Refractivity: 92.9001 cm^3
• Polarizability: 35.852417 Å^3
• Polar Surface Area: 57.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds