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

• ChemBase ID: 220803
• Molecular Formular: C21H18N2O5
• Molecular Mass: 378.37802
• Monoisotopic Mass: 378.12157169
• SMILES: N1(C(=O)CC(C(=O)Nc2cc3c(oc(=O)cc3)cc2)C1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CC(CC1=O)C(=O)Nc1ccc2c(c1)ccc(=O)o2
• InChI: InChI=1S/C21H18N2O5/c1-27-17-4-2-3-16(11-17)23-12-14(10-19(23)24)21(26)22-15-6-7-18-13(9-15)5-8-20(25)28-18/h2-9,11,14H,10,12H2,1H3,(H,22,26)
• InChIKey: QJWVEWMBHDHSNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276713
• PubChem CID: 42648672

CALCULATED PROPERTIES

• Acid pKa: 14.117414
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7674216
• LogD (pH = 7.4): 1.7674215
• Log P: 1.7674216
• Molar Refractivity: 103.2492 cm^3
• Polarizability: 38.710175 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds