3-{[(furan-2-ylmethyl)amino]methyl}-8-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 12886
• Molecular Formular: C16H16N2O2
• Molecular Mass: 268.31044
• Monoisotopic Mass: 268.12117776
• SMILES: c1c(c2c(cc1)cc(c(=O)[nH]2)CNCc1ccco1)C
• Canonical SMILES: O=c1[nH]c2c(C)cccc2cc1CNCc1ccco1
• InChI: InChI=1S/C16H16N2O2/c1-11-4-2-5-12-8-13(16(19)18-15(11)12)9-17-10-14-6-3-7-20-14/h2-8,17H,9-10H2,1H3,(H,18,19)
• InChIKey: GMJGHJAIHHKBOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(furan-2-ylmethyl)amino]methyl}-8-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[(furan-2-ylmethyl)amino]methyl}-8-methyl-1H-quinolin-2-one
• Synonyms: 3-{[(Furan-2-ylmethyl)-amino]-methyl}-8-methyl-1H-quinolin-2-one

Database IDs

• MDL Number: MFCD02591478
• PubChem SID: 160976193
• PubChem CID: 864919

CALCULATED PROPERTIES

• Acid pKa: 13.7009535
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6548381
• LogD (pH = 7.4): 2.1296384
• Log P: 2.3357613
• Molar Refractivity: 79.8878 cm^3
• Polarizability: 29.579313 Å^3
• Polar Surface Area: 54.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false