3-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl](methyl)amino}-N-methylbutanamide

• ChemBase ID: 708011
• Molecular Formular: C16H20FN3O2
• Molecular Mass: 305.3473032
• Monoisotopic Mass: 305.15395512
• SMILES: c12c(nc(cc1O)CN(C(CC(=O)NC)C)C)ccc(c2)F
• Canonical SMILES: CNC(=O)CC(N(Cc1cc(O)c2c(n1)ccc(c2)F)C)C
• InChI: InChI=1S/C16H20FN3O2/c1-10(6-16(22)18-2)20(3)9-12-8-15(21)13-7-11(17)4-5-14(13)19-12/h4-5,7-8,10H,6,9H2,1-3H3,(H,18,22)(H,19,21)
• InChIKey: ARUGEPBPYVHYLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl](methyl)amino}-N-methylbutanamide
• IUPAC Traditional name: 3-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl](methyl)amino}-N-methylbutanamide
• Synonyms: 3-[[(6-fluoro-4-hydroxyquinolin-2-yl)methyl](methyl)amino]-N-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.98673
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.53365195
• LogD (pH = 7.4): 1.1195921
• Log P: 1.5412103
• Molar Refractivity: 82.1188 cm^3
• Polarizability: 32.818054 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.77
• LOG S: -2.94
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5