2-{[(3-ethoxypropyl)amino]methyl}-6-methylquinolin-4-ol

• ChemBase ID: 631504
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: c12c(nc(cc1O)CNCCCOCC)ccc(c2)C
• Canonical SMILES: CCOCCCNCc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C16H22N2O2/c1-3-20-8-4-7-17-11-13-10-16(19)14-9-12(2)5-6-15(14)18-13/h5-6,9-10,17H,3-4,7-8,11H2,1-2H3,(H,18,19)
• InChIKey: KKPGYFHJBTZXEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3-ethoxypropyl)amino]methyl}-6-methylquinolin-4-ol
• IUPAC Traditional name: 2-{[(3-ethoxypropyl)amino]methyl}-6-methylquinolin-4-ol
• Synonyms: 2-{[(3-ethoxypropyl)amino]methyl}-6-methylquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.352541
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3006002
• LogD (pH = 7.4): 1.4087383
• Log P: 2.3503695
• Molar Refractivity: 80.3847 cm^3
• Polarizability: 32.602276 Å^3
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.53
• LOG S: -2.35
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 7