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

• ChemBase ID: 205802
• Molecular Formular: C19H16BrNO3
• Molecular Mass: 386.23924
• Monoisotopic Mass: 385.03135538
• SMILES: c12c3c(c(cc(=O)o3)C)ccc2OCN(C1)c1cc(c(cc1)Br)C
• Canonical SMILES: O=c1cc(C)c2c(o1)c1CN(COc1cc2)c1ccc(c(c1)C)Br
• InChI: InChI=1S/C19H16BrNO3/c1-11-8-18(22)24-19-14(11)4-6-17-15(19)9-21(10-23-17)13-3-5-16(20)12(2)7-13/h3-8H,9-10H2,1-2H3
• InChIKey: DXLCPTFUMIIQOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261712
• PubChem CID: 1774943

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.97835
• LogD (pH = 7.4): 4.97835
• Log P: 4.97835
• Molar Refractivity: 96.8395 cm^3
• Polarizability: 36.41523 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds