3-phenyl-5-(thiophene-3-sulfonyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase ID: 489662
• Molecular Formular: C16H14N2O3S2
• Molecular Mass: 346.42396
• Monoisotopic Mass: 346.04458432
• SMILES: S(=O)(=O)(N1Cc2c(noc2CC1)c1ccccc1)c1ccsc1
• Canonical SMILES: O=S(=O)(c1cscc1)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C16H14N2O3S2/c19-23(20,13-7-9-22-11-13)18-8-6-15-14(10-18)16(17-21-15)12-4-2-1-3-5-12/h1-5,7,9,11H,6,8,10H2
• InChIKey: XKWFXNDNTOXHJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-5-(thiophene-3-sulfonyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC Traditional name: 3-phenyl-5-(thiophene-3-sulfonyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• Synonyms: 3-phenyl-5-(3-thienylsulfonyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6603527
• LogD (pH = 7.4): 2.660353
• Log P: 2.660353
• Molar Refractivity: 89.2314 cm^3
• Polarizability: 35.605976 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: 5
• H Donor: 0
• Log P: 3.19
• LOG S: -3.42
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 2