3-[4-(benzyloxy)phenyl]-6-ethyl-10-methyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase ID: 206051
• Molecular Formular: C27H25NO4
• Molecular Mass: 427.4917
• Monoisotopic Mass: 427.17835829
• SMILES: c12c(c(cc(=O)o2)CC)cc2c(c1C)OCN(C2)c1ccc(OCc2ccccc2)cc1
• Canonical SMILES: CCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C27H25NO4/c1-3-20-14-25(29)32-27-18(2)26-21(13-24(20)27)15-28(17-31-26)22-9-11-23(12-10-22)30-16-19-7-5-4-6-8-19/h4-14H,3,15-17H2,1-2H3
• InChIKey: RZRDEGOXKBGWCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(benzyloxy)phenyl]-6-ethyl-10-methyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC Traditional name: 3-[4-(benzyloxy)phenyl]-6-ethyl-10-methyl-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

Database IDs

• PubChem SID: 164261961
• PubChem CID: 1806592

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.220968
• LogD (pH = 7.4): 6.220968
• Log P: 6.220968
• Molar Refractivity: 124.8935 cm^3
• Polarizability: 47.61437 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds