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

• ChemBase ID: 206010
• Molecular Formular: C27H25NO4
• Molecular Mass: 427.4917
• Monoisotopic Mass: 427.17835829
• SMILES: c12c3CN(COc3ccc1c(cc(=O)o2)c1ccccc1)c1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)N1COc2c(C1)c1oc(=O)cc(c1cc2)c1ccccc1
• InChI: InChI=1S/C27H25NO4/c1-2-3-15-30-21-11-9-20(10-12-21)28-17-24-25(31-18-28)14-13-22-23(16-26(29)32-27(22)24)19-7-5-4-6-8-19/h4-14,16H,2-3,15,17-18H2,1H3
• InChIKey: HCXASTIFXLOUQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261920
• PubChem CID: 1806464

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.9962077
• LogD (pH = 7.4): 5.9962077
• Log P: 5.9962077
• Molar Refractivity: 133.783 cm^3
• Polarizability: 47.68576 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds