2-{[bis(2-hydroxyethyl)amino]methyl}-8-fluoroquinolin-4-ol

• ChemBase ID: 551357
• Molecular Formular: C14H17FN2O3
• Molecular Mass: 280.2947832
• Monoisotopic Mass: 280.12232063
• SMILES: c12nc(cc(c1cccc2F)O)CN(CCO)CCO
• Canonical SMILES: OCCN(Cc1cc(O)c2c(n1)c(F)ccc2)CCO
• InChI: InChI=1S/C14H17FN2O3/c15-12-3-1-2-11-13(20)8-10(16-14(11)12)9-17(4-6-18)5-7-19/h1-3,8,18-19H,4-7,9H2,(H,16,20)
• InChIKey: LOHJAROWCRENFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[bis(2-hydroxyethyl)amino]methyl}-8-fluoroquinolin-4-ol
• IUPAC Traditional name: 2-{[bis(2-hydroxyethyl)amino]methyl}-8-fluoroquinolin-4-ol
• Synonyms: 2-{[bis(2-hydroxyethyl)amino]methyl}-8-fluoroquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.972982
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.70156574
• LogD (pH = 7.4): 0.51025015
• Log P: 0.6127017
• Molar Refractivity: 72.7817 cm^3
• Polarizability: 29.184395 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.81
• LOG S: -1.78
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 6