4-{[(4-hydroxy-6-methylquinolin-2-yl)methyl]amino}-N-methylbutanamide

• ChemBase ID: 528400
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: c12c(nc(cc1O)CNCCCC(=O)NC)ccc(c2)C
• Canonical SMILES: CNC(=O)CCCNCc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C16H21N3O2/c1-11-5-6-14-13(8-11)15(20)9-12(19-14)10-18-7-3-4-16(21)17-2/h5-6,8-9,18H,3-4,7,10H2,1-2H3,(H,17,21)(H,19,20)
• InChIKey: XEPKDKHMZAVHPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.357032
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2638037
• LogD (pH = 7.4): 0.44281772
• Log P: 1.400968
• Molar Refractivity: 81.9851 cm^3
• Polarizability: 33.09919 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.47
• LOG S: -2.55
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 6