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

• ChemBase ID: 205271
• Molecular Formular: C23H25NO3
• Molecular Mass: 363.4495
• Monoisotopic Mass: 363.18344367
• SMILES: c12c3CN(COc3ccc2c(c(c(=O)o1)C)C)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: O=c1oc2c3CN(COc3ccc2c(c1C)C)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C23H25NO3/c1-14-15(2)22(25)27-21-18(14)10-11-20-19(21)12-24(13-26-20)17-8-6-16(7-9-17)23(3,4)5/h6-11H,12-13H2,1-5H3
• InChIKey: OPGRWTHIAJCJSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261181
• PubChem CID: 1772520

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.6367826
• LogD (pH = 7.4): 5.6367826
• Log P: 5.6367826
• Molar Refractivity: 107.1985 cm^3
• Polarizability: 41.02832 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds