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

• ChemBase ID: 197514
• Molecular Formular: C20H26N2O5
• Molecular Mass: 374.43084
• Monoisotopic Mass: 374.18417194
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)NCCCOCCCC)CCC1=O
• Canonical SMILES: CCCCOCCCNC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2
• InChI: InChI=1S/C20H26N2O5/c1-2-3-12-26-13-6-11-21-18(24)16-9-10-17(23)22(16)19-14-7-4-5-8-15(14)20(25)27-19/h4-5,7-8,16,19H,2-3,6,9-13H2,1H3,(H,21,24)/t16-,19?/m0/s1
• InChIKey: MXEYBDKXCXKMSV-UCFFOFKASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253424
• PubChem CID: 16398982

CALCULATED PROPERTIES

• Acid pKa: 14.958325
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7699263
• LogD (pH = 7.4): 1.7699263
• Log P: 1.7699263
• Molar Refractivity: 98.8924 cm^3
• Polarizability: 38.537304 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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