2-(3-fluoro-4-hydroxyphenyl)-1-[3-(2-methoxyphenoxy)azetidin-1-yl]ethan-1-one

• ChemBase ID: 720924
• Molecular Formular: C18H18FNO4
• Molecular Mass: 331.3382232
• Monoisotopic Mass: 331.12198628
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)F)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C18H18FNO4/c1-23-16-4-2-3-5-17(16)24-13-10-20(11-13)18(22)9-12-6-7-15(21)14(19)8-12/h2-8,13,21H,9-11H2,1H3
• InChIKey: NBQASXNCDBUNHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluoro-4-hydroxyphenyl)-1-[3-(2-methoxyphenoxy)azetidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(3-fluoro-4-hydroxyphenyl)-1-[3-(2-methoxyphenoxy)azetidin-1-yl]ethanone
• Synonyms: 2-fluoro-4-{2-[3-(2-methoxyphenoxy)-1-azetidinyl]-2-oxoethyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.406905
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.464627
• LogD (pH = 7.4): 2.4247117
• Log P: 2.4651606
• Molar Refractivity: 85.8951 cm^3
• Polarizability: 33.1141 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.04
• LOG S: -2.78
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5