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

• ChemBase ID: 11285
• Molecular Formular: C16H16N2O2
• Molecular Mass: 268.31044
• Monoisotopic Mass: 268.12117776
• SMILES: [nH]1c(=O)c(cc2c1cc(cc2)C)CNCc1ccco1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(=O)c(c2)CNCc1ccco1
• InChI: InChI=1S/C16H16N2O2/c1-11-4-5-12-8-13(16(19)18-15(12)7-11)9-17-10-14-3-2-6-20-14/h2-8,17H,9-10H2,1H3,(H,18,19)
• InChIKey: MYBBCQNWHAQBTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02742044
• PubChem SID: 160974592
• PubChem CID: 864786

CALCULATED PROPERTIES

• Acid pKa: 13.561254
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.64745504
• LogD (pH = 7.4): 2.1266947
• Log P: 2.3357613
• Molar Refractivity: 79.8878 cm^3
• Polarizability: 29.57844 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