1-[2-(furan-2-yl)-6-methyl-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one

• ChemBase ID: 13597
• Molecular Formular: C18H20N2O2
• Molecular Mass: 296.3636
• Monoisotopic Mass: 296.15247789
• SMILES: c1(ccc2c(c1)C(CC(N2)c1ccco1)N1C(=O)CCC1)C
• Canonical SMILES: Cc1ccc2c(c1)C(CC(N2)c1ccco1)N1CCCC1=O
• InChI: InChI=1S/C18H20N2O2/c1-12-6-7-14-13(10-12)16(20-8-2-5-18(20)21)11-15(19-14)17-4-3-9-22-17/h3-4,6-7,9-10,15-16,19H,2,5,8,11H2,1H3
• InChIKey: NTSCNXBLLONPBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(furan-2-yl)-6-methyl-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[2-(furan-2-yl)-6-methyl-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
• Synonyms: 1-(2-Furan-2-yl-6-methyl-1,2,3,4-tetrahydro-quinolin-4-yl)-pyrrolidin-2-one

Database IDs

• MDL Number: MFCD03856665
• PubChem SID: 160976904
• PubChem CID: 2947294

CALCULATED PROPERTIES

• Acid pKa: 17.559517
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1470182
• LogD (pH = 7.4): 2.147423
• Log P: 2.147428
• Molar Refractivity: 86.2425 cm^3
• Polarizability: 32.323883 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false