9-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 203983
• Molecular Formular: C21H21NO5
• Molecular Mass: 367.39514
• Monoisotopic Mass: 367.14197278
• SMILES: c12c3c(OCN(C3)Cc3cc(c(cc3)OC)OC)ccc1c(cc(=O)o2)C
• Canonical SMILES: COc1cc(ccc1OC)CN1COc2c(C1)c1oc(=O)cc(c1cc2)C
• InChI: InChI=1S/C21H21NO5/c1-13-8-20(23)27-21-15(13)5-7-17-16(21)11-22(12-26-17)10-14-4-6-18(24-2)19(9-14)25-3/h4-9H,10-12H2,1-3H3
• InChIKey: FXUKKOUJUFQBEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 9-[(3,4-dimethoxyphenyl)methyl]-4-methyl-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164259893
• PubChem CID: 1767424

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.195164
• LogD (pH = 7.4): 3.2139416
• Log P: 3.2141862
• Molar Refractivity: 101.216 cm^3
• Polarizability: 39.163616 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds