3-{[(furan-2-ylmethyl)amino]methyl}-6-methoxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 30192
• Molecular Formular: C16H16N2O3
• Molecular Mass: 284.30984
• Monoisotopic Mass: 284.11609238
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CNCc1occc1
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CNCc1ccco1
• InChI: InChI=1S/C16H16N2O3/c1-20-13-4-5-15-11(8-13)7-12(16(19)18-15)9-17-10-14-3-2-6-21-14/h2-8,17H,9-10H2,1H3,(H,18,19)
• InChIKey: CNPSNHCORPKSGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(furan-2-ylmethyl)amino]methyl}-6-methoxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[(furan-2-ylmethyl)amino]methyl}-6-methoxy-1H-quinolin-2-one
• Synonyms: 3-{[(Furan-2-ylmethyl)-amino]-methyl}-6-methoxy-1H-quinolin-2-one

Database IDs

• MDL Number: MFCD02591979
• PubChem SID: 160993499
• PubChem CID: 864638

CALCULATED PROPERTIES

• Acid pKa: 14.074687
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.002355914
• LogD (pH = 7.4): 1.4639982
• Log P: 1.6646688
• Molar Refractivity: 81.3098 cm^3
• Polarizability: 30.334564 Å^3
• Polar Surface Area: 63.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false