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

• ChemBase ID: 201020
• Molecular Formular: C19H24N2O4
• Molecular Mass: 344.40486
• Monoisotopic Mass: 344.17360726
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)NCCCCCC)CCC1=O
• Canonical SMILES: CCCCCCNC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2
• InChI: InChI=1S/C19H24N2O4/c1-2-3-4-7-12-20-17(23)15-10-11-16(22)21(15)18-13-8-5-6-9-14(13)19(24)25-18/h5-6,8-9,15,18H,2-4,7,10-12H2,1H3,(H,20,23)/t15-,18?/m0/s1
• InChIKey: JRTOPWLRNPSGPE-BUSXIPJBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256930
• PubChem CID: 16399770

CALCULATED PROPERTIES

• Acid pKa: 14.979978
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6460793
• LogD (pH = 7.4): 2.6460793
• Log P: 2.6460793
• Molar Refractivity: 92.1855 cm^3
• Polarizability: 35.982475 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds