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

• ChemBase ID: 12906
• Molecular Formular: C17H18N2O3
• Molecular Mass: 298.33642
• Monoisotopic Mass: 298.13174245
• SMILES: c1cc2c(cc1OCC)cc(c(=O)[nH]2)CNCc1ccco1
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CNCc1ccco1
• InChI: InChI=1S/C17H18N2O3/c1-2-21-14-5-6-16-12(9-14)8-13(17(20)19-16)10-18-11-15-4-3-7-22-15/h3-9,18H,2,10-11H2,1H3,(H,19,20)
• InChIKey: GUPDIFDRBZSUAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02742457
• PubChem SID: 160976213
• PubChem CID: 864634

CALCULATED PROPERTIES

• Acid pKa: 14.067249
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.35455057
• LogD (pH = 7.4): 1.8208444
• Log P: 2.0214767
• Molar Refractivity: 86.0584 cm^3
• Polarizability: 32.174248 Å^3
• Polar Surface Area: 63.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false