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

• ChemBase ID: 207490
• Molecular Formular: C20H17NO5
• Molecular Mass: 351.35268
• Monoisotopic Mass: 351.11067265
• SMILES: c12c3c(c(cc(=O)o3)C)ccc2OCN(C1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1COc2c(C1)c1oc(=O)cc(c1cc2)C
• InChI: InChI=1S/C20H17NO5/c1-12-9-18(22)26-19-15(12)7-8-17-16(19)10-21(11-25-17)14-5-3-13(4-6-14)20(23)24-2/h3-9H,10-11H2,1-2H3
• InChIKey: WVPJDHHQOCBJIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263400
• PubChem CID: 1779893

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.699653
• LogD (pH = 7.4): 3.699653
• Log P: 3.699653
• Molar Refractivity: 96.2008 cm^3
• Polarizability: 36.332424 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds