2-[3-({[(2-fluorophenyl)methyl](2-methoxyethyl)amino}methyl)phenoxy]ethan-1-ol

• ChemBase ID: 833496
• Molecular Formular: C19H24FNO3
• Molecular Mass: 333.3971632
• Monoisotopic Mass: 333.17402185
• SMILES: c1(CN(Cc2cc(OCCO)ccc2)CCOC)c(F)cccc1
• Canonical SMILES: COCCN(Cc1ccccc1F)Cc1cccc(c1)OCCO
• InChI: InChI=1S/C19H24FNO3/c1-23-11-9-21(15-17-6-2-3-8-19(17)20)14-16-5-4-7-18(13-16)24-12-10-22/h2-8,13,22H,9-12,14-15H2,1H3
• InChIKey: ICQSFKRLEYZITP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-({[(2-fluorophenyl)methyl](2-methoxyethyl)amino}methyl)phenoxy]ethan-1-ol
• IUPAC Traditional name: 2-[3-({[(2-fluorophenyl)methyl](2-methoxyethyl)amino}methyl)phenoxy]ethanol
• Synonyms: 2-(3-{[(2-fluorobenzyl)(2-methoxyethyl)amino]methyl}phenoxy)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1346413
• LogD (pH = 7.4): 2.6536584
• Log P: 2.8870687
• Molar Refractivity: 93.2287 cm^3
• Polarizability: 35.973343 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.99
• LOG S: -3.17
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 10