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

• ChemBase ID: 205486
• Molecular Formular: C28H27NO4
• Molecular Mass: 441.51828
• Monoisotopic Mass: 441.19400835
• SMILES: c12c3c(c(cc(=O)o3)CCCC)ccc2OCN(C1)c1ccc(OCc2ccccc2)cc1
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc1c2CN(CO1)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C28H27NO4/c1-2-3-9-21-16-27(30)33-28-24(21)14-15-26-25(28)17-29(19-32-26)22-10-12-23(13-11-22)31-18-20-7-5-4-6-8-20/h4-8,10-16H,2-3,9,17-19H2,1H3
• InChIKey: ZZSCOFPDJWUHPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261396
• PubChem CID: 1773454

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.596684
• LogD (pH = 7.4): 6.596684
• Log P: 6.596684
• Molar Refractivity: 129.0543 cm^3
• Polarizability: 49.533955 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds