N-(4-bromophenyl)-2-[(4-methyl-2-oxo-2H-chromen-6-yl)oxy]acetamide

• ChemBase ID: 192435
• Molecular Formular: C18H14BrNO4
• Molecular Mass: 388.21206
• Monoisotopic Mass: 387.01061993
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)OCC(=O)Nc1ccc(Br)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)Br)COc1ccc2c(c1)c(C)cc(=O)o2
• InChI: InChI=1S/C18H14BrNO4/c1-11-8-18(22)24-16-7-6-14(9-15(11)16)23-10-17(21)20-13-4-2-12(19)3-5-13/h2-9H,10H2,1H3,(H,20,21)
• InChIKey: OYQKFGRUPOSBGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromophenyl)-2-[(4-methyl-2-oxo-2H-chromen-6-yl)oxy]acetamide
• IUPAC Traditional name: N-(4-bromophenyl)-2-[(4-methyl-2-oxochromen-6-yl)oxy]acetamide

Database IDs

• PubChem SID: 164248345
• PubChem CID: 1331277

CALCULATED PROPERTIES

• Acid pKa: 12.559349
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6061208
• LogD (pH = 7.4): 3.6061177
• Log P: 3.6061208
• Molar Refractivity: 94.2785 cm^3
• Polarizability: 35.496952 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds