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

• ChemBase ID: 205442
• Molecular Formular: C25H21NO4
• Molecular Mass: 399.43854
• Monoisotopic Mass: 399.14705816
• SMILES: c12c3c(OCN(C3)Cc3ccccc3)ccc1c(cc(=O)o2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc1c2CN(CO1)Cc1ccccc1
• InChI: InChI=1S/C25H21NO4/c1-28-19-9-7-18(8-10-19)21-13-24(27)30-25-20(21)11-12-23-22(25)15-26(16-29-23)14-17-5-3-2-4-6-17/h2-13H,14-16H2,1H3
• InChIKey: GNAHIWSQNBTPIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261352
• PubChem CID: 1773320

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.444129
• LogD (pH = 7.4): 4.50483
• Log P: 4.5056615
• Molar Refractivity: 124.0235 cm^3
• Polarizability: 44.388496 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds