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

• ChemBase ID: 199525
• Molecular Formular: C27H25NO4
• Molecular Mass: 427.4917
• Monoisotopic Mass: 427.17835829
• SMILES: c12c3c(OCN(C3)Cc3ccc(cc3)OC)ccc2c(c(c(=O)o1)Cc1ccccc1)C
• Canonical SMILES: COc1ccc(cc1)CN1COc2c(C1)c1oc(=O)c(c(c1cc2)C)Cc1ccccc1
• InChI: InChI=1S/C27H25NO4/c1-18-22-12-13-25-24(16-28(17-31-25)15-20-8-10-21(30-2)11-9-20)26(22)32-27(29)23(18)14-19-6-4-3-5-7-19/h3-13H,14-17H2,1-2H3
• InChIKey: CAVNPRICFDZDDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255435
• PubChem CID: 1803793

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.314007
• LogD (pH = 7.4): 5.345366
• Log P: 5.345781
• Molar Refractivity: 123.8059 cm^3
• Polarizability: 48.08453 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds