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

• ChemBase ID: 206787
• Molecular Formular: C27H25NO4
• Molecular Mass: 427.4917
• Monoisotopic Mass: 427.17835829
• SMILES: c12c3c(c(cc(=O)o3)CCC)ccc2OCN(C1)c1ccc(OCc2ccccc2)cc1
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc1c2CN(CO1)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C27H25NO4/c1-2-6-20-15-26(29)32-27-23(20)13-14-25-24(27)16-28(18-31-25)21-9-11-22(12-10-21)30-17-19-7-4-3-5-8-19/h3-5,7-15H,2,6,16-18H2,1H3
• InChIKey: VLYIUQAVZOZCCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262697
• PubChem CID: 1777193

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.1521153
• LogD (pH = 7.4): 6.1521153
• Log P: 6.1521153
• Molar Refractivity: 124.4533 cm^3
• Polarizability: 47.690365 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