6-ethoxy-3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 833773
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN(Cc1oncc1)C
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN(Cc1ccno1)C
• InChI: InChI=1S/C17H19N3O3/c1-3-22-14-4-5-16-12(9-14)8-13(17(21)19-16)10-20(2)11-15-6-7-18-23-15/h4-9H,3,10-11H2,1-2H3,(H,19,21)
• InChIKey: YIPGBEDBVYBNRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-ethoxy-3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-1H-quinolin-2-one
• Synonyms: 6-ethoxy-3-{[(isoxazol-5-ylmethyl)(methyl)amino]methyl}quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.065217
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.082407445
• LogD (pH = 7.4): 1.4126513
• Log P: 1.6288246
• Molar Refractivity: 90.2817 cm^3
• Polarizability: 33.14229 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.88
• LOG S: -3.09
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 6