2-[2-(4-methanesulfonylphenyl)phenyl]-5-methyl-1,3,4-oxadiazole

• ChemBase ID: 702442
• Molecular Formular: C16H14N2O3S
• Molecular Mass: 314.35896
• Monoisotopic Mass: 314.07251332
• SMILES: c1(nnc(o1)C)c1c(c2ccc(S(=O)(=O)C)cc2)cccc1
• Canonical SMILES: Cc1nnc(o1)c1ccccc1c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C16H14N2O3S/c1-11-17-18-16(21-11)15-6-4-3-5-14(15)12-7-9-13(10-8-12)22(2,19)20/h3-10H,1-2H3
• InChIKey: BREGDXDTMHMVSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-methanesulfonylphenyl)phenyl]-5-methyl-1,3,4-oxadiazole
• IUPAC Traditional name: 2-[2-(4-methanesulfonylphenyl)phenyl]-5-methyl-1,3,4-oxadiazole
• Synonyms: 2-methyl-5-[4'-(methylsulfonyl)biphenyl-2-yl]-1,3,4-oxadiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.695112
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5900543
• LogD (pH = 7.4): 1.5900544
• Log P: 1.5900544
• Molar Refractivity: 95.6657 cm^3
• Polarizability: 34.405388 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.19
• LOG S: -1.66
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 3