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

• ChemBase ID: 205604
• Molecular Formular: C26H23NO4
• Molecular Mass: 413.46512
• Monoisotopic Mass: 413.16270822
• SMILES: c12c3CN(COc3ccc2c(c(c(=O)o1)Cc1ccccc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1COc2c(C1)c1oc(=O)c(c(c1cc2)C)Cc1ccccc1
• InChI: InChI=1S/C26H23NO4/c1-17-21-11-12-24-23(15-27(16-30-24)19-9-6-10-20(14-19)29-2)25(21)31-26(28)22(17)13-18-7-4-3-5-8-18/h3-12,14H,13,15-16H2,1-2H3
• InChIKey: XQQFMVITIWLXKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261514
• PubChem CID: 1773771

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.512428
• LogD (pH = 7.4): 5.512428
• Log P: 5.512428
• Molar Refractivity: 119.6918 cm^3
• Polarizability: 45.851746 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds