3-(cyclopropylmethyl)-5-(4-methanesulfonylphenoxymethyl)-1,2,4-oxadiazole

• ChemBase ID: 783259
• Molecular Formular: C14H16N2O4S
• Molecular Mass: 308.35284
• Monoisotopic Mass: 308.083078
• SMILES: n1c(noc1COc1ccc(S(=O)(=O)C)cc1)CC1CC1
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)OCc1onc(n1)CC1CC1
• InChI: InChI=1S/C14H16N2O4S/c1-21(17,18)12-6-4-11(5-7-12)19-9-14-15-13(16-20-14)8-10-2-3-10/h4-7,10H,2-3,8-9H2,1H3
• InChIKey: BLCQZYFGORKOBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopropylmethyl)-5-(4-methanesulfonylphenoxymethyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(cyclopropylmethyl)-5-(4-methanesulfonylphenoxymethyl)-1,2,4-oxadiazole
• Synonyms: 3-(cyclopropylmethyl)-5-{[4-(methylsulfonyl)phenoxy]methyl}-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.724627
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7651137
• LogD (pH = 7.4): 1.7651137
• Log P: 1.7651137
• Molar Refractivity: 77.6792 cm^3
• Polarizability: 30.163733 Å^3
• Polar Surface Area: 82.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.91
• LOG S: -2.23
• Polar Surface Area: 82.29 Å^2
• Rotatable Bonds: 6