2-[3-({[(4-fluorophenyl)methyl](prop-2-en-1-yl)amino}methyl)phenoxy]ethan-1-ol

• ChemBase ID: 657704
• Molecular Formular: C19H22FNO2
• Molecular Mass: 315.3818832
• Monoisotopic Mass: 315.16345717
• SMILES: N(Cc1cc(OCCO)ccc1)(Cc1ccc(F)cc1)CC=C
• Canonical SMILES: C=CCN(Cc1ccc(cc1)F)Cc1cccc(c1)OCCO
• InChI: InChI=1S/C19H22FNO2/c1-2-10-21(14-16-6-8-18(20)9-7-16)15-17-4-3-5-19(13-17)23-12-11-22/h2-9,13,22H,1,10-12,14-15H2
• InChIKey: XAARFKKWPOYQAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-({[(4-fluorophenyl)methyl](prop-2-en-1-yl)amino}methyl)phenoxy]ethan-1-ol
• IUPAC Traditional name: 2-[3-({[(4-fluorophenyl)methyl](prop-2-en-1-yl)amino}methyl)phenoxy]ethanol
• Synonyms: 2-(3-{[allyl(4-fluorobenzyl)amino]methyl}phenoxy)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102173
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2976198
• LogD (pH = 7.4): 3.0471833
• Log P: 3.6652942
• Molar Refractivity: 91.3479 cm^3
• Polarizability: 35.035927 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.71
• LOG S: -3.66
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 9