(2S)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)-N-(4-phenoxyphenyl)pyrrolidine-2-carboxamide

• ChemBase ID: 196788
• Molecular Formular: C25H20N2O5
• Molecular Mass: 428.4367
• Monoisotopic Mass: 428.13722175
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)Nc2ccc(Oc3ccccc3)cc2)CCC1=O
• Canonical SMILES: O=C([C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2)Nc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C25H20N2O5/c28-22-15-14-21(27(22)24-19-8-4-5-9-20(19)25(30)32-24)23(29)26-16-10-12-18(13-11-16)31-17-6-2-1-3-7-17/h1-13,21,24H,14-15H2,(H,26,29)/t21-,24?/m0/s1
• InChIKey: UTCNGPPJJBVTAU-XEGCMXMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)-N-(4-phenoxyphenyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)-N-(4-phenoxyphenyl)pyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164252698
• PubChem CID: 16398855

CALCULATED PROPERTIES

• Acid pKa: 13.664776
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9508986
• LogD (pH = 7.4): 3.9508984
• Log P: 3.9508986
• Molar Refractivity: 116.9091 cm^3
• Polarizability: 44.82627 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds