propyl 4-{2-oxo-4-phenyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-9-yl}benzoate

• ChemBase ID: 206944
• Molecular Formular: C27H23NO5
• Molecular Mass: 441.47522
• Monoisotopic Mass: 441.15762284
• SMILES: c12c3CN(COc3ccc1c(cc(=O)o2)c1ccccc1)c1ccc(C(=O)OCCC)cc1
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)N1COc2c(C1)c1oc(=O)cc(c1cc2)c1ccccc1
• InChI: InChI=1S/C27H23NO5/c1-2-14-31-27(30)19-8-10-20(11-9-19)28-16-23-24(32-17-28)13-12-21-22(15-25(29)33-26(21)23)18-6-4-3-5-7-18/h3-13,15H,2,14,16-17H2,1H3
• InChIKey: XPBXQUYHXPYZSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 4-{2-oxo-4-phenyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-9-yl}benzoate
• IUPAC Traditional name: propyl 4-{2-oxo-4-phenyl-8H,10H-chromeno[8,7-e][1,3]oxazin-9-yl}benzoate

Database IDs

• PubChem SID: 164262854
• PubChem CID: 1777642

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.712787
• LogD (pH = 7.4): 5.712787
• Log P: 5.712787
• Molar Refractivity: 134.7441 cm^3
• Polarizability: 47.740788 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds