9-(4-tert-butylphenyl)-4-phenyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 207339
• Molecular Formular: C27H25NO3
• Molecular Mass: 411.4923
• Monoisotopic Mass: 411.18344367
• SMILES: c12c3CN(COc3ccc1c(cc(=O)o2)c1ccccc1)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: O=c1oc2c3CN(COc3ccc2c(c1)c1ccccc1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C27H25NO3/c1-27(2,3)19-9-11-20(12-10-19)28-16-23-24(30-17-28)14-13-21-22(15-25(29)31-26(21)23)18-7-5-4-6-8-18/h4-15H,16-17H2,1-3H3
• InChIKey: SYCITCXCFMHQJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263249
• PubChem CID: 1779428

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.3750362
• LogD (pH = 7.4): 6.3750362
• Log P: 6.3750362
• Molar Refractivity: 132.1121 cm^3
• Polarizability: 46.9451 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds