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

• ChemBase ID: 552848
• Molecular Formular: C12H15N3O3S
• Molecular Mass: 281.3308
• Monoisotopic Mass: 281.08341236
• SMILES: S(=O)(=O)(c1ccc(c2nc(no2)CC(C)C)cc1)N
• Canonical SMILES: CC(Cc1noc(n1)c1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C12H15N3O3S/c1-8(2)7-11-14-12(18-15-11)9-3-5-10(6-4-9)19(13,16)17/h3-6,8H,7H2,1-2H3,(H2,13,16,17)
• InChIKey: JLERPOODLGDVPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.776642
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4044762
• LogD (pH = 7.4): 2.4028337
• Log P: 2.4044974
• Molar Refractivity: 82.3345 cm^3
• Polarizability: 28.317135 Å^3
• Polar Surface Area: 99.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.7
• LOG S: -2.7
• Polar Surface Area: 99.08 Å^2
• Rotatable Bonds: 4