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

• ChemBase ID: 200798
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: c12c3c(OCN(C3)Cc3ccc(cc3)OC)ccc2c(c(c(=O)o1)C)C
• Canonical SMILES: COc1ccc(cc1)CN1COc2c(C1)c1oc(=O)c(c(c1cc2)C)C
• InChI: InChI=1S/C21H21NO4/c1-13-14(2)21(23)26-20-17(13)8-9-19-18(20)11-22(12-25-19)10-15-4-6-16(24-3)7-5-15/h4-9H,10-12H2,1-3H3
• InChIKey: LGRKROZCEVSJKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256708
• PubChem CID: 1805594

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7355423
• LogD (pH = 7.4): 3.766992
• Log P: 3.7674081
• Molar Refractivity: 99.1099 cm^3
• Polarizability: 38.48053 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds