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

• ChemBase ID: 213672
• Molecular Formular: C20H24N2O5
• Molecular Mass: 372.41496
• Monoisotopic Mass: 372.16852188
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)NCCCN1C(=O)CCC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2C)O)NCCCN1CCCC1=O
• InChI: InChI=1S/C20H24N2O5/c1-12-14-6-7-16(23)13(2)19(14)27-20(26)15(12)11-17(24)21-8-4-10-22-9-3-5-18(22)25/h6-7,23H,3-5,8-11H2,1-2H3,(H,21,24)
• InChIKey: BPTPNKQCRIDLKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269582
• PubChem CID: 6221806

CALCULATED PROPERTIES

• Acid pKa: 8.212785
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7608866
• LogD (pH = 7.4): 0.6999507
• Log P: 0.7617227
• Molar Refractivity: 100.2461 cm^3
• Polarizability: 38.216286 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds