1-(3-chloro-5-fluorobenzoyl)-3-(2-ethylphenoxy)azetidine

• ChemBase ID: 331912
• Molecular Formular: C18H17ClFNO2
• Molecular Mass: 333.7844832
• Monoisotopic Mass: 333.09318469
• SMILES: N1(C(=O)c2cc(cc(c2)F)Cl)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1cc(F)cc(c1)Cl
• InChI: InChI=1S/C18H17ClFNO2/c1-2-12-5-3-4-6-17(12)23-16-10-21(11-16)18(22)13-7-14(19)9-15(20)8-13/h3-9,16H,2,10-11H2,1H3
• InChIKey: BZSINQGATMYABQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-5-fluorobenzoyl)-3-(2-ethylphenoxy)azetidine
• IUPAC Traditional name: 1-(3-chloro-5-fluorobenzoyl)-3-(2-ethylphenoxy)azetidine
• Synonyms: 1-(3-chloro-5-fluorobenzoyl)-3-(2-ethylphenoxy)azetidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5082664
• LogD (pH = 7.4): 4.5082664
• Log P: 4.5082664
• Molar Refractivity: 87.8466 cm^3
• Polarizability: 33.397003 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.32
• LOG S: -4.47
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4