1-(3-chloro-4-fluorobenzoyl)-3-(2-methoxyphenoxy)azetidine

• ChemBase ID: 481244
• Molecular Formular: C17H15ClFNO3
• Molecular Mass: 335.7573032
• Monoisotopic Mass: 335.07244925
• SMILES: N1(C(=O)c2cc(c(cc2)F)Cl)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C17H15ClFNO3/c1-22-15-4-2-3-5-16(15)23-12-9-20(10-12)17(21)11-6-7-14(19)13(18)8-11/h2-8,12H,9-10H2,1H3
• InChIKey: VQMSQWUTZMHIEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-fluorobenzoyl)-3-(2-methoxyphenoxy)azetidine
• IUPAC Traditional name: 1-(3-chloro-4-fluorobenzoyl)-3-(2-methoxyphenoxy)azetidine
• Synonyms: 1-(3-chloro-4-fluorobenzoyl)-3-(2-methoxyphenoxy)azetidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.93
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 2.67

JChem

• Molar Refractivity: 84.6676 cm^3
• Polarizability: 32.378952 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3926053
• LogD (pH = 7.4): 3.3926053
• Log P: 3.3926053