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

• ChemBase ID: 207045
• Molecular Formular: C25H21NO4
• Molecular Mass: 399.43854
• Monoisotopic Mass: 399.14705816
• SMILES: c12c3CN(COc3ccc2c(c(c(=O)o1)C)C)c1ccc(Oc2ccccc2)cc1
• Canonical SMILES: O=c1oc2c3CN(COc3ccc2c(c1C)C)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C25H21NO4/c1-16-17(2)25(27)30-24-21(16)12-13-23-22(24)14-26(15-28-23)18-8-10-20(11-9-18)29-19-6-4-3-5-7-19/h3-13H,14-15H2,1-2H3
• InChIKey: QOCGHSDARVDYGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262955
• PubChem CID: 1777865

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.592014
• LogD (pH = 7.4): 5.592014
• Log P: 5.592014
• Molar Refractivity: 114.7734 cm^3
• Polarizability: 44.06559 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds