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

• ChemBase ID: 356336
• Molecular Formular: C18H24N2O3
• Molecular Mass: 316.39476
• Monoisotopic Mass: 316.17869264
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN(CC1OCCC1)C
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN(CC1CCCO1)C
• InChI: InChI=1S/C18H24N2O3/c1-3-22-15-6-7-17-13(10-15)9-14(18(21)19-17)11-20(2)12-16-5-4-8-23-16/h6-7,9-10,16H,3-5,8,11-12H2,1-2H3,(H,19,21)
• InChIKey: TWYMSZWUWIFIPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.065324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6339907
• LogD (pH = 7.4): 1.139707
• Log P: 2.038394
• Molar Refractivity: 92.6043 cm^3
• Polarizability: 34.88883 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.06
• LOG S: -3.27
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 6