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

• ChemBase ID: 198712
• Molecular Formular: C21H28N2O6
• Molecular Mass: 404.45682
• Monoisotopic Mass: 404.19473663
• SMILES: C1(N2[C@H](C(=O)NCCCCCC)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: CCCCCCNC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C21H28N2O6/c1-4-5-6-7-12-22-19(25)14-9-11-16(24)23(14)20-13-8-10-15(27-2)18(28-3)17(13)21(26)29-20/h8,10,14,20H,4-7,9,11-12H2,1-3H3,(H,22,25)/t14-,20?/m0/s1
• InChIKey: HMAJXBKQWVHFHD-PVCZSOGJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254622
• PubChem CID: 16399234

CALCULATED PROPERTIES

• Acid pKa: 14.6817465
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3307369
• LogD (pH = 7.4): 2.3307369
• Log P: 2.3307369
• Molar Refractivity: 105.1119 cm^3
• Polarizability: 41.06817 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds