3-{2-[3-(2-chlorophenoxy)azetidin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 854816
• Molecular Formular: C15H16ClNO4S
• Molecular Mass: 341.80984
• Monoisotopic Mass: 341.04885668
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1CC(C1)Oc1c(Cl)cccc1
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1Cl)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C15H16ClNO4S/c16-13-3-1-2-4-14(13)21-12-8-17(9-12)15(18)7-11-5-6-22(19,20)10-11/h1-6,11-12H,7-10H2
• InChIKey: GBXJAOINIISZEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[3-(2-chlorophenoxy)azetidin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-{2-[3-(2-chlorophenoxy)azetidin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: 3-(2-chlorophenoxy)-1-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]azetidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.78385
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.762713
• LogD (pH = 7.4): 0.7627131
• Log P: 0.76271313
• Molar Refractivity: 83.3403 cm^3
• Polarizability: 33.232872 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.95
• LOG S: -2.5
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4