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

• ChemBase ID: 205250
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: c12c3c(c(cc(=O)o3)CC)ccc2OCN(C1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)N1COc2c(C1)c1oc(=O)cc(c1cc2)CC
• InChI: InChI=1S/C21H21NO4/c1-3-14-11-20(23)26-21-17(14)9-10-19-18(21)12-22(13-25-19)15-5-7-16(8-6-15)24-4-2/h5-11H,3-4,12-13H2,1-2H3
• InChIKey: ZNXPWUIIMXUULX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261160
• PubChem CID: 1772455

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3398814
• LogD (pH = 7.4): 4.3398814
• Log P: 4.3398814
• Molar Refractivity: 99.9883 cm^3
• Polarizability: 38.095516 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