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

• ChemBase ID: 198265
• Molecular Formular: C23H24N2O4
• Molecular Mass: 392.44766
• Monoisotopic Mass: 392.17360726
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)Nc2ccc(cc2)CCCC)CCC1=O
• Canonical SMILES: CCCCc1ccc(cc1)NC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2
• InChI: InChI=1S/C23H24N2O4/c1-2-3-6-15-9-11-16(12-10-15)24-21(27)19-13-14-20(26)25(19)22-17-7-4-5-8-18(17)23(28)29-22/h4-5,7-12,19,22H,2-3,6,13-14H2,1H3,(H,24,27)/t19-,22?/m0/s1
• InChIKey: WIULVRVOLUTODV-YDNXMHBPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254175
• PubChem CID: 16399141

CALCULATED PROPERTIES

• Acid pKa: 13.584867
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.297739
• LogD (pH = 7.4): 4.2977386
• Log P: 4.297739
• Molar Refractivity: 109.5125 cm^3
• Polarizability: 41.784367 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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