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

• ChemBase ID: 202116
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: c12c3c(OCN(C3)Cc3ccc(cc3)OC)ccc1c(cc(=O)o2)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc1c2CN(CO1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H21NO4/c1-3-15-10-20(23)26-21-17(15)8-9-19-18(21)12-22(13-25-19)11-14-4-6-16(24-2)7-5-14/h4-10H,3,11-13H2,1-2H3
• InChIKey: AJOGJYWYTGRSLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258026
• PubChem CID: 1763191

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7844462
• LogD (pH = 7.4): 3.8160086
• Log P: 3.8164263
• Molar Refractivity: 99.3538 cm^3
• Polarizability: 38.48065 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