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

• ChemBase ID: 204511
• Molecular Formular: C27H25NO6
• Molecular Mass: 459.4905
• Monoisotopic Mass: 459.16818753
• SMILES: c12c3c(OCN(C3)Cc3cc(c(cc3)OC)OC)ccc1c(cc(=O)o2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc1c2CN(CO1)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C27H25NO6/c1-30-19-7-5-18(6-8-19)21-13-26(29)34-27-20(21)9-11-23-22(27)15-28(16-33-23)14-17-4-10-24(31-2)25(12-17)32-3/h4-13H,14-16H2,1-3H3
• InChIKey: QBLVCTGAEWXTIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260421
• PubChem CID: 1768928

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.1715493
• LogD (pH = 7.4): 4.190078
• Log P: 4.190319
• Molar Refractivity: 136.9499 cm^3
• Polarizability: 49.42082 Å^3
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds