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

• ChemBase ID: 206742
• Molecular Formular: C25H19NO5
• Molecular Mass: 413.42206
• Monoisotopic Mass: 413.12632271
• SMILES: c12c3CN(COc3ccc1c(cc(=O)o2)c1ccccc1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1COc2c(C1)c1oc(=O)cc(c1cc2)c1ccccc1
• InChI: InChI=1S/C25H19NO5/c1-29-25(28)17-7-9-18(10-8-17)26-14-21-22(30-15-26)12-11-19-20(13-23(27)31-24(19)21)16-5-3-2-4-6-16/h2-13H,14-15H2,1H3
• InChIKey: HXTJUOXOWVEIMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262652
• PubChem CID: 1777055

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.833457
• LogD (pH = 7.4): 4.833457
• Log P: 4.833457
• Molar Refractivity: 125.4715 cm^3
• Polarizability: 44.059147 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds