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

• ChemBase ID: 212713
• Molecular Formular: C22H28N2O5
• Molecular Mass: 400.46812
• Monoisotopic Mass: 400.19982201
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)NCCCN1C(=O)CCC1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)NCCCN1CCCC1=O
• InChI: InChI=1S/C22H28N2O5/c1-14-16-7-9-18(28-3)15(2)21(16)29-22(27)17(14)8-10-19(25)23-11-5-13-24-12-4-6-20(24)26/h7,9H,4-6,8,10-13H2,1-3H3,(H,23,25)
• InChIKey: FTGNVDMUDDTDAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268623
• PubChem CID: 4965683

CALCULATED PROPERTIES

• Acid pKa: 15.357319
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3521839
• LogD (pH = 7.4): 1.3521854
• Log P: 1.3521854
• Molar Refractivity: 109.3294 cm^3
• Polarizability: 41.955395 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds