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

• ChemBase ID: 856709
• Molecular Formular: C15H14ClNO2S
• Molecular Mass: 307.79516
• Monoisotopic Mass: 307.04337737
• SMILES: N1(C(=O)Cc2sccc2)CC(C1)Oc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)OC1CN(C1)C(=O)Cc1cccs1
• InChI: InChI=1S/C15H14ClNO2S/c16-11-3-1-4-12(7-11)19-13-9-17(10-13)15(18)8-14-5-2-6-20-14/h1-7,13H,8-10H2
• InChIKey: IDECLECCTJHBKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3006215
• LogD (pH = 7.4): 3.3006215
• Log P: 3.3006215
• Molar Refractivity: 78.9293 cm^3
• Polarizability: 30.837227 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: 3.23
• LOG S: -4.2
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4