3-methyl-N-[3-(2-oxo-2H-chromen-3-yl)phenyl]butanamide

• ChemBase ID: 220852
• Molecular Formular: C20H19NO3
• Molecular Mass: 321.36976
• Monoisotopic Mass: 321.13649347
• SMILES: c1(c(=O)oc2c(c1)cccc2)c1cc(NC(=O)CC(C)C)ccc1
• Canonical SMILES: CC(CC(=O)Nc1cccc(c1)c1cc2ccccc2oc1=O)C
• InChI: InChI=1S/C20H19NO3/c1-13(2)10-19(22)21-16-8-5-7-14(11-16)17-12-15-6-3-4-9-18(15)24-20(17)23/h3-9,11-13H,10H2,1-2H3,(H,21,22)
• InChIKey: FNUSWOJFUOYEFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-[3-(2-oxo-2H-chromen-3-yl)phenyl]butanamide
• IUPAC Traditional name: 3-methyl-N-[3-(2-oxochromen-3-yl)phenyl]butanamide

Database IDs

• PubChem SID: 164276762
• PubChem CID: 17102589

CALCULATED PROPERTIES

• Acid pKa: 13.972839
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.121281
• LogD (pH = 7.4): 4.121281
• Log P: 4.1212816
• Molar Refractivity: 94.6402 cm^3
• Polarizability: 35.76043 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