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

• ChemBase ID: 198291
• Molecular Formular: C23H24N2O5
• Molecular Mass: 408.44706
• Monoisotopic Mass: 408.16852188
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)Nc2ccc(cc2)OCCCC)CCC1=O
• Canonical SMILES: CCCCOc1ccc(cc1)NC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2
• InChI: InChI=1S/C23H24N2O5/c1-2-3-14-29-16-10-8-15(9-11-16)24-21(27)19-12-13-20(26)25(19)22-17-6-4-5-7-18(17)23(28)30-22/h4-11,19,22H,2-3,12-14H2,1H3,(H,24,27)/t19-,22?/m0/s1
• InChIKey: JKLFUIIGIXUWPN-YDNXMHBPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254201
• PubChem CID: 16399149

CALCULATED PROPERTIES

• Acid pKa: 13.785348
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6168392
• LogD (pH = 7.4): 3.616839
• Log P: 3.6168392
• Molar Refractivity: 111.0051 cm^3
• Polarizability: 42.554333 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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