8-bromo-2-(4-methoxyphenyl)-1H,2H,3H-naphtho[1,2-e][1,3]oxazine

• ChemBase ID: 311606
• Molecular Formular: C19H16BrNO2
• Molecular Mass: 370.23984
• Monoisotopic Mass: 369.03644076
• SMILES: c12CN(COc2ccc2c1ccc(c2)Br)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1COc2c(C1)c1ccc(cc1cc2)Br
• InChI: InChI=1S/C19H16BrNO2/c1-22-16-6-4-15(5-7-16)21-11-18-17-8-3-14(20)10-13(17)2-9-19(18)23-12-21/h2-10H,11-12H2,1H3
• InChIKey: XFSBDBIEVKXTPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-2-(4-methoxyphenyl)-1H,2H,3H-naphtho[1,2-e][1,3]oxazine
• IUPAC Traditional name: 8-bromo-2-(4-methoxyphenyl)-1H,3H-naphtho[1,2-e][1,3]oxazine
• Synonyms: 8-bromo-2-(4-methoxyphenyl)-2,3-dihydro-1H-naphtho[1,2-e][1,3]oxazine

Database IDs

• CAS Number: 376374-34-4
• MDL Number: MFCD02242654

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.187226
• LogD (pH = 7.4): 5.187226
• Log P: 5.187226
• Molar Refractivity: 94.9391 cm^3
• Polarizability: 37.36183 Å^3
• Polar Surface Area: 21.7 Å^2