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

• ChemBase ID: 204741
• Molecular Formular: C28H27NO5
• Molecular Mass: 457.51768
• Monoisotopic Mass: 457.18892297
• SMILES: c12c3c(OCN(C3)Cc3cc(c(cc3)OC)OC)ccc2c(c(c(=O)o1)Cc1ccccc1)C
• Canonical SMILES: COc1cc(ccc1OC)CN1COc2c(C1)c1oc(=O)c(c(c1cc2)C)Cc1ccccc1
• InChI: InChI=1S/C28H27NO5/c1-18-21-10-12-24-23(27(21)34-28(30)22(18)13-19-7-5-4-6-8-19)16-29(17-33-24)15-20-9-11-25(31-2)26(14-20)32-3/h4-12,14H,13,15-17H2,1-3H3
• InChIKey: JFWQPSXGNOXJSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260651
• PubChem CID: 1770207

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.1692863
• LogD (pH = 7.4): 5.187867
• Log P: 5.1881094
• Molar Refractivity: 130.2691 cm^3
• Polarizability: 50.595245 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds