5-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropyl]-3-(methanesulfonylmethyl)-1,2,4-oxadiazole

• ChemBase ID: 510415
• Molecular Formular: C13H16N2O3S2
• Molecular Mass: 312.40774
• Monoisotopic Mass: 312.06023438
• SMILES: C1(c2nc(no2)CS(=O)(=O)C)(C(C1)(C)C)c1sccc1
• Canonical SMILES: CS(=O)(=O)Cc1noc(n1)C1(CC1(C)C)c1cccs1
• InChI: InChI=1S/C13H16N2O3S2/c1-12(2)8-13(12,9-5-4-6-19-9)11-14-10(15-18-11)7-20(3,16)17/h4-6H,7-8H2,1-3H3
• InChIKey: LTFHUSYDYBEDQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropyl]-3-(methanesulfonylmethyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropyl]-3-(methanesulfonylmethyl)-1,2,4-oxadiazole
• Synonyms: 5-[2,2-dimethyl-1-(2-thienyl)cyclopropyl]-3-[(methylsulfonyl)methyl]-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.367275
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.445387
• LogD (pH = 7.4): 2.445387
• Log P: 2.445387
• Molar Refractivity: 87.8673 cm^3
• Polarizability: 30.045399 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: 1.07
• LOG S: -2.39
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 4