4-methyl-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]benzene-1-sulfonamide

• ChemBase ID: 567186
• Molecular Formular: C13H15N3O4S
• Molecular Mass: 309.3409
• Monoisotopic Mass: 309.07832698
• SMILES: n1c(onc1C1COCC1)c1cc(S(=O)(=O)N)ccc1C
• Canonical SMILES: Cc1ccc(cc1c1onc(n1)C1COCC1)S(=O)(=O)N
• InChI: InChI=1S/C13H15N3O4S/c1-8-2-3-10(21(14,17)18)6-11(8)13-15-12(16-20-13)9-4-5-19-7-9/h2-3,6,9H,4-5,7H2,1H3,(H2,14,17,18)
• InChIKey: LKHGGSPBULRAMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-methyl-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide
• Synonyms: 4-methyl-3-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.7
• LOG S: -2.05
• Polar Surface Area: 108.31 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 1

JChem

• Molar Refractivity: 87.5949 cm^3
• Polarizability: 30.090769 Å^3
• Polar Surface Area: 108.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.180218
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5571084
• LogD (pH = 7.4): 1.556459
• Log P: 1.5571167