3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide

• ChemBase ID: 211516
• Molecular Formular: C21H26N2O5
• Molecular Mass: 386.44154
• Monoisotopic Mass: 386.18417194
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)NCCCN1C(=O)CCC1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)ccc(c2C)O)NCCCN1CCCC1=O
• InChI: InChI=1S/C21H26N2O5/c1-13-15-6-8-17(24)14(2)20(15)28-21(27)16(13)7-9-18(25)22-10-4-12-23-11-3-5-19(23)26/h6,8,24H,3-5,7,9-12H2,1-2H3,(H,22,25)
• InChIKey: NLPKYNVMNXDITR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide
• IUPAC Traditional name: 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide

Database IDs

• PubChem SID: 164267426
• PubChem CID: 6217189

CALCULATED PROPERTIES

• Acid pKa: 8.221923
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2054716
• LogD (pH = 7.4): 1.1457182
• Log P: 1.2062913
• Molar Refractivity: 104.8471 cm^3
• Polarizability: 40.05039 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds