3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide

• ChemBase ID: 210976
• Molecular Formular: C20H24N2O5
• Molecular Mass: 372.41496
• Monoisotopic Mass: 372.16852188
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NCCCN1C(=O)CCC1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)ccc(c2)O)NCCCN1CCCC1=O
• InChI: InChI=1S/C20H24N2O5/c1-13-15-6-5-14(23)12-17(15)27-20(26)16(13)7-8-18(24)21-9-3-11-22-10-2-4-19(22)25/h5-6,12,23H,2-4,7-11H2,1H3,(H,21,24)
• InChIKey: PMNGLYVZJHHWRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide
• IUPAC Traditional name: 3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide

Database IDs

• PubChem SID: 164266886
• PubChem CID: 6216957

CALCULATED PROPERTIES

• Acid pKa: 7.775967
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.69058865
• LogD (pH = 7.4): 0.5415016
• Log P: 0.69286996
• Molar Refractivity: 99.8059 cm^3
• Polarizability: 38.28903 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds