1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase ID: 521349
• Molecular Formular: C17H19NO2S
• Molecular Mass: 301.40326
• Monoisotopic Mass: 301.11364985
• SMILES: N1(C(=O)Cc2cscc2)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)Cc1ccsc1
• InChI: InChI=1S/C17H19NO2S/c1-2-14-5-3-4-6-16(14)20-15-10-18(11-15)17(19)9-13-7-8-21-12-13/h3-8,12,15H,2,9-11H2,1H3
• InChIKey: IRPBBTZQIPQSMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-(thiophen-3-yl)ethanone
• Synonyms: 3-(2-ethylphenoxy)-1-(3-thienylacetyl)azetidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5221274
• LogD (pH = 7.4): 3.5221274
• Log P: 3.5221274
• Molar Refractivity: 83.9826 cm^3
• Polarizability: 32.539906 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.39
• LOG S: -4.29
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5