2-({[2-(2-hydroxyethoxy)ethyl]amino}methyl)-5,8-dimethylquinolin-4-ol

• ChemBase ID: 579996
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: c12c(c(cc(n1)CNCCOCCO)O)c(ccc2C)C
• Canonical SMILES: Cc1ccc(c2c1nc(CNCCOCCO)cc2O)C
• InChI: InChI=1S/C16H22N2O3/c1-11-3-4-12(2)16-15(11)14(20)9-13(18-16)10-17-5-7-21-8-6-19/h3-4,9,17,19H,5-8,10H2,1-2H3,(H,18,20)
• InChIKey: YLLZDYPQAPLNLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[2-(2-hydroxyethoxy)ethyl]amino}methyl)-5,8-dimethylquinolin-4-ol
• IUPAC Traditional name: 2-({[2-(2-hydroxyethoxy)ethyl]amino}methyl)-5,8-dimethylquinolin-4-ol
• Synonyms: 2-({[2-(2-hydroxyethoxy)ethyl]amino}methyl)-5,8-dimethylquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.378644
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.4017138
• LogD (pH = 7.4): 1.2791029
• Log P: 1.7569212
• Molar Refractivity: 82.1042 cm^3
• Polarizability: 33.11891 Å^3
• Polar Surface Area: 74.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.05
• LOG S: -2.06
• Polar Surface Area: 74.61 Å^2
• Rotatable Bonds: 7