3-[(benzenesulfonyl)methyl]-5-{spiro[2.3]hexan-1-yl}-1,2,4-oxadiazole

• ChemBase ID: 523277
• Molecular Formular: C15H16N2O3S
• Molecular Mass: 304.36414
• Monoisotopic Mass: 304.08816338
• SMILES: S(=O)(=O)(Cc1nc(C2C3(C2)CCC3)on1)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)Cc1noc(n1)C1CC21CCC2
• InChI: InChI=1S/C15H16N2O3S/c18-21(19,11-5-2-1-3-6-11)10-13-16-14(20-17-13)12-9-15(12)7-4-8-15/h1-3,5-6,12H,4,7-10H2
• InChIKey: PDJKTFAPQNTOOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(benzenesulfonyl)methyl]-5-{spiro[2.3]hexan-1-yl}-1,2,4-oxadiazole
• IUPAC Traditional name: 3-[(benzenesulfonyl)methyl]-5-{spiro[2.3]hexan-1-yl}-1,2,4-oxadiazole
• Synonyms: 3-[(phenylsulfonyl)methyl]-5-spiro[2.3]hex-1-yl-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.628659
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7306125
• LogD (pH = 7.4): 2.73061
• Log P: 2.7306125
• Molar Refractivity: 78.2144 cm^3
• Polarizability: 30.564772 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.01
• LOG S: -2.28
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 4