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

• ChemBase ID: 206014
• Molecular Formular: C26H23NO4
• Molecular Mass: 413.46512
• Monoisotopic Mass: 413.16270822
• SMILES: c12c3CN(COc3ccc1c(cc(=O)o2)c1ccc(cc1)OC)C(c1ccccc1)C
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc1c2CN(CO1)C(c1ccccc1)C
• InChI: InChI=1S/C26H23NO4/c1-17(18-6-4-3-5-7-18)27-15-23-24(30-16-27)13-12-21-22(14-25(28)31-26(21)23)19-8-10-20(29-2)11-9-19/h3-14,17H,15-16H2,1-2H3
• InChIKey: VWERTOHTHJYPOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261924
• PubChem CID: 3667503

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.822828
• LogD (pH = 7.4): 4.9208326
• Log P: 4.9222364
• Molar Refractivity: 128.4423 cm^3
• Polarizability: 46.231773 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds