2-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-3,5-difluoropyridine

• ChemBase ID: 515923
• Molecular Formular: C17H16F2N2O2
• Molecular Mass: 318.3179464
• Monoisotopic Mass: 318.1179842
• SMILES: N1(C(=O)c2ncc(cc2F)F)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C17H16F2N2O2/c1-2-11-4-3-5-13(6-11)23-14-9-21(10-14)17(22)16-15(19)7-12(18)8-20-16/h3-8,14H,2,9-10H2,1H3
• InChIKey: QJBZUXSPVPLUCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-3,5-difluoropyridine
• IUPAC Traditional name: 2-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-3,5-difluoropyridine
• Synonyms: 2-{[3-(3-ethylphenoxy)-1-azetidinyl]carbonyl}-3,5-difluoropyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2151017
• LogD (pH = 7.4): 3.2151017
• Log P: 3.2151017
• Molar Refractivity: 80.7293 cm^3
• Polarizability: 30.360636 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.7
• LOG S: -2.97
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4