2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide

• ChemBase ID: 213294
• Molecular Formular: C25H26N2O5
• Molecular Mass: 434.48434
• Monoisotopic Mass: 434.18417194
• SMILES: c1(c2c(oc(=O)c1)cc(OC(C(=O)NCCCN1C(=O)CCC1)C)cc2)c1ccccc1
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)cc2c1ccccc1)C)NCCCN1CCCC1=O
• InChI: InChI=1S/C25H26N2O5/c1-17(25(30)26-12-6-14-27-13-5-9-23(27)28)31-19-10-11-20-21(18-7-3-2-4-8-18)16-24(29)32-22(20)15-19/h2-4,7-8,10-11,15-17H,5-6,9,12-14H2,1H3,(H,26,30)
• InChIKey: DGNXCFHKHXFUCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide
• IUPAC Traditional name: 2-[(2-oxo-4-phenylchromen-7-yl)oxy]-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide

Database IDs

• PubChem SID: 164269204
• PubChem CID: 4966982

CALCULATED PROPERTIES

• Acid pKa: 14.638383
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0548692
• LogD (pH = 7.4): 2.0548694
• Log P: 2.0548694
• Molar Refractivity: 128.9129 cm^3
• Polarizability: 46.072304 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