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

• ChemBase ID: 204987
• Molecular Formular: C31H25NO4
• Molecular Mass: 475.5345
• Monoisotopic Mass: 475.17835829
• SMILES: c12c3CN(COc3ccc2c(c(c(=O)o1)Cc1ccccc1)C)c1ccc(Oc2ccccc2)cc1
• Canonical SMILES: O=c1oc2c3CN(COc3ccc2c(c1Cc1ccccc1)C)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C31H25NO4/c1-21-26-16-17-29-28(30(26)36-31(33)27(21)18-22-8-4-2-5-9-22)19-32(20-34-29)23-12-14-25(15-13-23)35-24-10-6-3-7-11-24/h2-17H,18-20H2,1H3
• InChIKey: UMHRXANFCMYTSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260897
• PubChem CID: 1771556

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.1703863
• LogD (pH = 7.4): 7.1703863
• Log P: 7.1703863
• Molar Refractivity: 139.4694 cm^3
• Polarizability: 53.67622 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