3-{[(furan-2-ylmethyl)amino]methyl}-7,8-dimethyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 11293
• Molecular Formular: C17H18N2O2
• Molecular Mass: 282.33702
• Monoisotopic Mass: 282.13682783
• SMILES: [nH]1c(=O)c(cc2c1c(c(cc2)C)C)CNCc1ccco1
• Canonical SMILES: Cc1ccc2c(c1C)[nH]c(=O)c(c2)CNCc1ccco1
• InChI: InChI=1S/C17H18N2O2/c1-11-5-6-13-8-14(17(20)19-16(13)12(11)2)9-18-10-15-4-3-7-21-15/h3-8,18H,9-10H2,1-2H3,(H,19,20)
• InChIKey: HOOLMZZMZATFNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(furan-2-ylmethyl)amino]methyl}-7,8-dimethyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[(furan-2-ylmethyl)amino]methyl}-7,8-dimethyl-1H-quinolin-2-one
• Synonyms: 3-{[(Furan-2-ylmethyl)-amino]-methyl}-7,8-dimethyl -1H-quinolin-2-one

Database IDs

• MDL Number: MFCD02591881
• PubChem SID: 160974600
• PubChem CID: 864731

CALCULATED PROPERTIES

• Acid pKa: 13.70414
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1585804
• LogD (pH = 7.4): 2.6391943
• Log P: 2.8491828
• Molar Refractivity: 84.929 cm^3
• Polarizability: 31.343803 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