10-methyl-3-(4-phenoxyphenyl)-6-propyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase ID: 204765
• Molecular Formular: C27H25NO4
• Molecular Mass: 427.4917
• Monoisotopic Mass: 427.17835829
• SMILES: c12c(c(cc(=O)o2)CCC)cc2c(c1C)OCN(C2)c1ccc(Oc2ccccc2)cc1
• Canonical SMILES: CCCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C27H25NO4/c1-3-7-19-15-25(29)32-27-18(2)26-20(14-24(19)27)16-28(17-30-26)21-10-12-23(13-11-21)31-22-8-5-4-6-9-22/h4-6,8-15H,3,7,16-17H2,1-2H3
• InChIKey: BIGXGHMXMIULNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methyl-3-(4-phenoxyphenyl)-6-propyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC Traditional name: 10-methyl-3-(4-phenoxyphenyl)-6-propyl-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

Database IDs

• PubChem SID: 164260675
• PubChem CID: 1770297

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.599022
• LogD (pH = 7.4): 6.599022
• Log P: 6.599022
• Molar Refractivity: 124.6595 cm^3
• Polarizability: 47.67625 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