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

• ChemBase ID: 202190
• Molecular Formular: C27H25NO4
• Molecular Mass: 427.4917
• Monoisotopic Mass: 427.17835829
• SMILES: c12c3c(c(cc(=O)o3)c3ccccc3)cc(c1OCN(C2)Cc1ccc(cc1)OC)CC
• Canonical SMILES: CCc1cc2c(cc(=O)oc2c2c1OCN(C2)Cc1ccc(cc1)OC)c1ccccc1
• InChI: InChI=1S/C27H25NO4/c1-3-19-13-23-22(20-7-5-4-6-8-20)14-25(29)32-27(23)24-16-28(17-31-26(19)24)15-18-9-11-21(30-2)12-10-18/h4-14H,3,15-17H2,1-2H3
• InChIKey: FMRUCFIUYZBGKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-9-[(4-methoxyphenyl)methyl]-4-phenyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 6-ethyl-9-[(4-methoxyphenyl)methyl]-4-phenyl-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164258100
• PubChem CID: 1763449

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.4248815
• LogD (pH = 7.4): 5.4631414
• Log P: 5.4636517
• Molar Refractivity: 133.6657 cm^3
• Polarizability: 47.99807 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