3-bromo-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-2H-pyran-5-carboxamide

• ChemBase ID: 192274
• Molecular Formular: C15H14BrNO4
• Molecular Mass: 352.17996
• Monoisotopic Mass: 351.01061993
• SMILES: c1(cc(c(=O)oc1)Br)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1coc(=O)c(c1)Br
• InChI: InChI=1S/C15H14BrNO4/c1-20-12-4-2-10(3-5-12)6-7-17-14(18)11-8-13(16)15(19)21-9-11/h2-5,8-9H,6-7H2,1H3,(H,17,18)
• InChIKey: RVNVJBCDZSHISD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-2H-pyran-5-carboxamide
• IUPAC Traditional name: 5-bromo-N-[2-(4-methoxyphenyl)ethyl]-6-oxopyran-3-carboxamide

Database IDs

• PubChem SID: 164248184
• PubChem CID: 1427422

CALCULATED PROPERTIES

• Acid pKa: 14.02521
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.27875
• LogD (pH = 7.4): 2.2787662
• Log P: 2.2787664
• Molar Refractivity: 82.2537 cm^3
• Polarizability: 31.142006 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds