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

• ChemBase ID: 199942
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: c12c3c(OCN(C3)CCc3ccc(cc3)OC)ccc1c(cc(=O)o2)C
• Canonical SMILES: COc1ccc(cc1)CCN1COc2c(C1)c1oc(=O)cc(c1cc2)C
• InChI: InChI=1S/C21H21NO4/c1-14-11-20(23)26-21-17(14)7-8-19-18(21)12-22(13-25-19)10-9-15-3-5-16(24-2)6-4-15/h3-8,11H,9-10,12-13H2,1-2H3
• InChIKey: IRPPNWROBZTZOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255852
• PubChem CID: 1804474

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4058
• LogD (pH = 7.4): 3.656178
• Log P: 3.660519
• Molar Refractivity: 99.5078 cm^3
• Polarizability: 38.406055 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds