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

• ChemBase ID: 206866
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: c12c3CN(COc3ccc2c(c(c(=O)o1)C)C)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)N1COc2c(C1)c1oc(=O)c(c(c1cc2)C)C
• InChI: InChI=1S/C21H21NO4/c1-4-24-16-7-5-15(6-8-16)22-11-18-19(25-12-22)10-9-17-13(2)14(3)21(23)26-20(17)18/h5-10H,4,11-12H2,1-3H3
• InChIKey: XGCGLDZCKANGPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262776
• PubChem CID: 1777426

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.290863
• LogD (pH = 7.4): 4.290863
• Log P: 4.290863
• Molar Refractivity: 99.7444 cm^3
• Polarizability: 38.095398 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