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

• ChemBase ID: 204680
• Molecular Formular: C26H23NO4
• Molecular Mass: 413.46512
• Monoisotopic Mass: 413.16270822
• SMILES: c12c3c(c(cc(=O)o3)CCC)ccc2OCN(C1)c1ccc(Oc2ccccc2)cc1
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc1c2CN(CO1)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C26H23NO4/c1-2-6-18-15-25(28)31-26-22(18)13-14-24-23(26)16-27(17-29-24)19-9-11-21(12-10-19)30-20-7-4-3-5-8-20/h3-5,7-15H,2,6,16-17H2,1H3
• InChIKey: GDFNYSLFEYJGJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260590
• PubChem CID: 1769387

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.0856004
• LogD (pH = 7.4): 6.0856004
• Log P: 6.0856004
• Molar Refractivity: 119.6183 cm^3
• Polarizability: 45.908863 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