2-[1-(1-benzofuran-2-sulfonyl)azetidin-3-yl]pyridine

• ChemBase ID: 631526
• Molecular Formular: C16H14N2O3S
• Molecular Mass: 314.35896
• Monoisotopic Mass: 314.07251332
• SMILES: S(=O)(=O)(c1oc2c(c1)cccc2)N1CC(C1)c1ncccc1
• Canonical SMILES: O=S(=O)(c1cc2c(o1)cccc2)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C16H14N2O3S/c19-22(20,16-9-12-5-1-2-7-15(12)21-16)18-10-13(11-18)14-6-3-4-8-17-14/h1-9,13H,10-11H2
• InChIKey: BUDDSDBUJLKBTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(1-benzofuran-2-sulfonyl)azetidin-3-yl]pyridine
• IUPAC Traditional name: 2-[1-(1-benzofuran-2-sulfonyl)azetidin-3-yl]pyridine
• Synonyms: 2-[1-(1-benzofuran-2-ylsulfonyl)-3-azetidinyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.848277
• LogD (pH = 7.4): 1.8806901
• Log P: 1.8811207
• Molar Refractivity: 80.8245 cm^3
• Polarizability: 33.481823 Å^3
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.55
• LOG S: -1.52
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 2