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

• ChemBase ID: 199114
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)NCC(CC)CCCC)CCC1=O
• Canonical SMILES: CCCCC(CNC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2)CC
• InChI: InChI=1S/C21H28N2O4/c1-3-5-8-14(4-2)13-22-19(25)17-11-12-18(24)23(17)20-15-9-6-7-10-16(15)21(26)27-20/h6-7,9-10,14,17,20H,3-5,8,11-13H2,1-2H3,(H,22,25)/t14?,17-,20?/m0/s1
• InChIKey: ZQNAQSDKLNJZJE-WSGJVKOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255024
• PubChem CID: 16399335

CALCULATED PROPERTIES

• Acid pKa: 15.049768
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4556208
• LogD (pH = 7.4): 3.4556208
• Log P: 3.4556208
• Molar Refractivity: 101.2581 cm^3
• Polarizability: 39.654987 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds