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

• ChemBase ID: 197664
• Molecular Formular: C20H26N2O6
• Molecular Mass: 390.43024
• Monoisotopic Mass: 390.17908656
• SMILES: C1(N2[C@H](C(=O)NCCCCC)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: CCCCCNC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C20H26N2O6/c1-4-5-6-11-21-18(24)13-8-10-15(23)22(13)19-12-7-9-14(26-2)17(27-3)16(12)20(25)28-19/h7,9,13,19H,4-6,8,10-11H2,1-3H3,(H,21,24)/t13-,19?/m0/s1
• InChIKey: FBRWCOWGYODRIU-YTJLLHSVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253574
• PubChem CID: 16399013

CALCULATED PROPERTIES

• Acid pKa: 14.630469
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8861681
• LogD (pH = 7.4): 1.8861681
• Log P: 1.8861681
• Molar Refractivity: 100.5109 cm^3
• Polarizability: 39.23755 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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