3-(4-methoxyphenyl)-6,7,10-trimethyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase ID: 206992
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: c12c(c(c(c(=O)o1)C)C)cc1c(c2C)OCN(C1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)C
• InChI: InChI=1S/C21H21NO4/c1-12-13(2)21(23)26-20-14(3)19-15(9-18(12)20)10-22(11-25-19)16-5-7-17(24-4)8-6-16/h5-9H,10-11H2,1-4H3
• InChIKey: MPPHXLUFBFADNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-6,7,10-trimethyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC Traditional name: 3-(4-methoxyphenyl)-6,7,10-trimethyl-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

Database IDs

• PubChem SID: 164262902
• PubChem CID: 1777735

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.4474764
• LogD (pH = 7.4): 4.4474764
• Log P: 4.4474764
• Molar Refractivity: 100.037 cm^3
• Polarizability: 38.020676 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds