1-(3-methylbutyl)-5-oxo-N-(2-oxo-2H-chromen-6-yl)pyrrolidine-3-carboxamide

• ChemBase ID: 222969
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: N1(C(=O)CC(C(=O)Nc2cc3c(oc(=O)cc3)cc2)C1)CCC(C)C
• Canonical SMILES: CC(CCN1CC(CC1=O)C(=O)Nc1ccc2c(c1)ccc(=O)o2)C
• InChI: InChI=1S/C19H22N2O4/c1-12(2)7-8-21-11-14(10-17(21)22)19(24)20-15-4-5-16-13(9-15)3-6-18(23)25-16/h3-6,9,12,14H,7-8,10-11H2,1-2H3,(H,20,24)
• InChIKey: NRNPXTSIXXFVPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylbutyl)-5-oxo-N-(2-oxo-2H-chromen-6-yl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-(3-methylbutyl)-5-oxo-N-(2-oxochromen-6-yl)pyrrolidine-3-carboxamide

Database IDs

• PubChem SID: 164278879
• PubChem CID: 45490610

CALCULATED PROPERTIES

• Acid pKa: 14.118166
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8780525
• LogD (pH = 7.4): 1.8780525
• Log P: 1.8780526
• Molar Refractivity: 95.4306 cm^3
• Polarizability: 35.80973 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds