1-[3-(2-chlorophenoxy)azetidin-1-yl]-2-(4-fluorophenyl)-2-hydroxyethan-1-one

• ChemBase ID: 746269
• Molecular Formular: C17H15ClFNO3
• Molecular Mass: 335.7573032
• Monoisotopic Mass: 335.07244925
• SMILES: N1(C(=O)C(c2ccc(cc2)F)O)CC(C1)Oc1c(Cl)cccc1
• Canonical SMILES: Fc1ccc(cc1)C(C(=O)N1CC(C1)Oc1ccccc1Cl)O
• InChI: InChI=1S/C17H15ClFNO3/c18-14-3-1-2-4-15(14)23-13-9-20(10-13)17(22)16(21)11-5-7-12(19)8-6-11/h1-8,13,16,21H,9-10H2
• InChIKey: QAWLKRVGLRCCKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-chlorophenoxy)azetidin-1-yl]-2-(4-fluorophenyl)-2-hydroxyethan-1-one
• IUPAC Traditional name: 1-[3-(2-chlorophenoxy)azetidin-1-yl]-2-(4-fluorophenyl)-2-hydroxyethanone
• Synonyms: 2-[3-(2-chlorophenoxy)-1-azetidinyl]-1-(4-fluorophenyl)-2-oxoethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.413024
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8152835
• LogD (pH = 7.4): 2.8152792
• Log P: 2.8152835
• Molar Refractivity: 83.594 cm^3
• Polarizability: 32.516716 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.7
• LOG S: -3.95
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4