2-(4-{[3-(pyridin-3-yl)azetidin-1-yl]sulfonyl}phenoxy)acetamide

• ChemBase ID: 629269
• Molecular Formular: C16H17N3O4S
• Molecular Mass: 347.38888
• Monoisotopic Mass: 347.09397704
• SMILES: S(=O)(=O)(N1CC(C1)c1cnccc1)c1ccc(OCC(=O)N)cc1
• Canonical SMILES: NC(=O)COc1ccc(cc1)S(=O)(=O)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C16H17N3O4S/c17-16(20)11-23-14-3-5-15(6-4-14)24(21,22)19-9-13(10-19)12-2-1-7-18-8-12/h1-8,13H,9-11H2,(H2,17,20)
• InChIKey: QDCMAMYQBUUUEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[3-(pyridin-3-yl)azetidin-1-yl]sulfonyl}phenoxy)acetamide
• IUPAC Traditional name: 2-{4-[3-(pyridin-3-yl)azetidin-1-ylsulfonyl]phenoxy}acetamide
• Synonyms: 2-(4-{[3-(3-pyridinyl)-1-azetidinyl]sulfonyl}phenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.381879
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2606613
• LogD (pH = 7.4): -0.17731483
• Log P: -0.17611195
• Molar Refractivity: 87.6302 cm^3
• Polarizability: 34.711357 Å^3
• Polar Surface Area: 102.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.61
• LOG S: -0.95
• Polar Surface Area: 102.59 Å^2
• Rotatable Bonds: 5