2-{[(1,4-dioxan-2-ylmethyl)amino]methyl}-6-fluoroquinolin-4-ol

• ChemBase ID: 407329
• Molecular Formular: C15H17FN2O3
• Molecular Mass: 292.3054832
• Monoisotopic Mass: 292.12232063
• SMILES: c12c(nc(cc1O)CNCC1OCCOC1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CNCC1COCCO1
• InChI: InChI=1S/C15H17FN2O3/c16-10-1-2-14-13(5-10)15(19)6-11(18-14)7-17-8-12-9-20-3-4-21-12/h1-2,5-6,12,17H,3-4,7-9H2,(H,18,19)
• InChIKey: AVWOISGBGUHERG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1,4-dioxan-2-ylmethyl)amino]methyl}-6-fluoroquinolin-4-ol
• IUPAC Traditional name: 2-{[(1,4-dioxan-2-ylmethyl)amino]methyl}-6-fluoroquinolin-4-ol
• Synonyms: 2-{[(1,4-dioxan-2-ylmethyl)amino]methyl}-6-fluoroquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.995826
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.72282463
• LogD (pH = 7.4): 0.9394126
• Log P: 1.4041489
• Molar Refractivity: 74.6906 cm^3
• Polarizability: 30.435831 Å^3
• Polar Surface Area: 63.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.59
• LOG S: -1.68
• Polar Surface Area: 63.61 Å^2
• Rotatable Bonds: 4