6-(furan-3-yl)-4-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 543391
• Molecular Formular: C14H11NO2
• Molecular Mass: 225.24264
• Monoisotopic Mass: 225.0789786
• SMILES: c12c(cc(=O)[nH]c1ccc(c2)c1cocc1)C
• Canonical SMILES: O=c1cc(C)c2c([nH]1)ccc(c2)c1cocc1
• InChI: InChI=1S/C14H11NO2/c1-9-6-14(16)15-13-3-2-10(7-12(9)13)11-4-5-17-8-11/h2-8H,1H3,(H,15,16)
• InChIKey: DBWUQTMOSBMPLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(furan-3-yl)-4-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-(furan-3-yl)-4-methyl-1H-quinolin-2-one
• Synonyms: 6-(3-furyl)-4-methylquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.722718
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.684008
• LogD (pH = 7.4): 2.6840076
• Log P: 2.684008
• Molar Refractivity: 67.2108 cm^3
• Polarizability: 25.819233 Å^3
• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.07
• LOG S: -3.47
• Polar Surface Area: 46.0 Å^2
• Rotatable Bonds: 1