4-methyl-N-(2-oxo-2H-chromen-4-yl)pentanamide

• ChemBase ID: 221745
• Molecular Formular: C15H17NO3
• Molecular Mass: 259.30038
• Monoisotopic Mass: 259.12084341
• SMILES: c1(cc(=O)oc2c1cccc2)NC(=O)CCC(C)C
• Canonical SMILES: CC(CCC(=O)Nc1cc(=O)oc2c1cccc2)C
• InChI: InChI=1S/C15H17NO3/c1-10(2)7-8-14(17)16-12-9-15(18)19-13-6-4-3-5-11(12)13/h3-6,9-10H,7-8H2,1-2H3,(H,16,17)
• InChIKey: ZFTFRWNMNZXYKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-(2-oxo-2H-chromen-4-yl)pentanamide
• IUPAC Traditional name: 4-methyl-N-(2-oxochromen-4-yl)pentanamide

Database IDs

• PubChem SID: 164277655
• PubChem CID: 17714847

CALCULATED PROPERTIES

• Acid pKa: 13.337583
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0881708
• LogD (pH = 7.4): 2.0881703
• Log P: 2.0881708
• Molar Refractivity: 72.9197 cm^3
• Polarizability: 27.953424 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds