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

• ChemBase ID: 211768
• Molecular Formular: C19H22N2O5
• Molecular Mass: 358.38838
• Monoisotopic Mass: 358.15287181
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NCCCN1C(=O)CCC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2)O)NCCCN1CCCC1=O
• InChI: InChI=1S/C19H22N2O5/c1-12-14-6-5-13(22)10-16(14)26-19(25)15(12)11-17(23)20-7-3-9-21-8-2-4-18(21)24/h5-6,10,22H,2-4,7-9,11H2,1H3,(H,20,23)
• InChIKey: NOYIQQKQLVXMKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267678
• PubChem CID: 6217300

CALCULATED PROPERTIES

• Acid pKa: 7.766806
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.24597251
• LogD (pH = 7.4): 0.094225876
• Log P: 0.2483013
• Molar Refractivity: 95.2049 cm^3
• Polarizability: 36.455738 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds