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

• ChemBase ID: 207776
• Molecular Formular: C21H21NO6
• Molecular Mass: 383.39454
• Monoisotopic Mass: 383.1368874
• SMILES: c12c3oc(=O)ccc3ccc1OCN(C2)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CN2COc3c(C2)c2oc(=O)ccc2cc3)cc(c1OC)OC
• InChI: InChI=1S/C21H21NO6/c1-24-17-8-13(9-18(25-2)21(17)26-3)10-22-11-15-16(27-12-22)6-4-14-5-7-19(23)28-20(14)15/h4-9H,10-12H2,1-3H3
• InChIKey: VHMRYYIOKQRFLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263686
• PubChem CID: 1780839

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.7442508
• LogD (pH = 7.4): 2.756956
• Log P: 2.7571204
• Molar Refractivity: 103.3972 cm^3
• Polarizability: 39.858612 Å^3
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds