4-phenyl-9-[(3,4,5-trimethoxyphenyl)methyl]-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 202128
• Molecular Formular: C27H25NO6
• Molecular Mass: 459.4905
• Monoisotopic Mass: 459.16818753
• SMILES: c12c3c(OCN(C3)Cc3cc(c(c(c3)OC)OC)OC)ccc1c(cc(=O)o2)c1ccccc1
• Canonical SMILES: COc1cc(CN2COc3c(C2)c2oc(=O)cc(c2cc3)c2ccccc2)cc(c1OC)OC
• InChI: InChI=1S/C27H25NO6/c1-30-23-11-17(12-24(31-2)27(23)32-3)14-28-15-21-22(33-16-28)10-9-19-20(13-25(29)34-26(19)21)18-7-5-4-6-8-18/h4-13H,14-16H2,1-3H3
• InChIKey: DVAQUYKXFMAKHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-9-[(3,4,5-trimethoxyphenyl)methyl]-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 4-phenyl-9-[(3,4,5-trimethoxyphenyl)methyl]-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164258038
• PubChem CID: 1763243

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.1783752
• LogD (pH = 7.4): 4.1901665
• Log P: 4.190319
• Molar Refractivity: 136.9499 cm^3
• Polarizability: 49.42349 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