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

• ChemBase ID: 195576
• Molecular Formular: C19H14Cl2N2O4
• Molecular Mass: 405.23146
• Monoisotopic Mass: 404.0330623
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)Nc2cc(cc(c2)Cl)Cl)CCC1=O
• Canonical SMILES: O=C([C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2)Nc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C19H14Cl2N2O4/c20-10-7-11(21)9-12(8-10)22-17(25)15-5-6-16(24)23(15)18-13-3-1-2-4-14(13)19(26)27-18/h1-4,7-9,15,18H,5-6H2,(H,22,25)/t15-,18?/m0/s1
• InChIKey: QIMPLXFUGWAVGN-BUSXIPJBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251486
• PubChem CID: 16398606

CALCULATED PROPERTIES

• Acid pKa: 12.809075
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6587007
• LogD (pH = 7.4): 3.6586993
• Log P: 3.6587007
• Molar Refractivity: 100.2779 cm^3
• Polarizability: 38.352386 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds