4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-N-propylbenzene-1-sulfonamide

• ChemBase ID: 551279
• Molecular Formular: C15H19N3O4S
• Molecular Mass: 337.39406
• Monoisotopic Mass: 337.1096271
• SMILES: n1c(noc1c1ccc(S(=O)(=O)NCCC)cc1)C1COCC1
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C15H19N3O4S/c1-2-8-16-23(19,20)13-5-3-11(4-6-13)15-17-14(18-22-15)12-7-9-21-10-12/h3-6,12,16H,2,7-10H2,1H3
• InChIKey: GBUCQPOJVYHTHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-N-propylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-N-propylbenzenesulfonamide
• Synonyms: N-propyl-4-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.724174
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.135866
• LogD (pH = 7.4): 2.1340132
• Log P: 2.1358898
• Molar Refractivity: 96.723 cm^3
• Polarizability: 33.82384 Å^3
• Polar Surface Area: 94.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.0
• LOG S: -3.37
• Polar Surface Area: 94.32 Å^2
• Rotatable Bonds: 5