4-{[(5-propyl-1,3,4-oxadiazol-2-yl)amino]methyl}benzene-1-sulfonamide

• ChemBase ID: 711933
• Molecular Formular: C12H16N4O3S
• Molecular Mass: 296.34544
• Monoisotopic Mass: 296.09431139
• SMILES: S(=O)(=O)(c1ccc(CNc2oc(nn2)CCC)cc1)N
• Canonical SMILES: CCCc1nnc(o1)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C12H16N4O3S/c1-2-3-11-15-16-12(19-11)14-8-9-4-6-10(7-5-9)20(13,17)18/h4-7H,2-3,8H2,1H3,(H,14,16)(H2,13,17,18)
• InChIKey: BKLIVSFDFOAVDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(5-propyl-1,3,4-oxadiazol-2-yl)amino]methyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-{[(5-propyl-1,3,4-oxadiazol-2-yl)amino]methyl}benzenesulfonamide
• Synonyms: 4-{[(5-propyl-1,3,4-oxadiazol-2-yl)amino]methyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.114269
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.71037525
• LogD (pH = 7.4): 0.70963305
• Log P: 0.7103868
• Molar Refractivity: 77.0898 cm^3
• Polarizability: 28.816013 Å^3
• Polar Surface Area: 111.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.54
• LOG S: -1.82
• Polar Surface Area: 111.11 Å^2
• Rotatable Bonds: 6