3-(propan-2-yl)-5-[1-(thiophene-3-sulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole

• ChemBase ID: 411929
• Molecular Formular: C13H17N3O3S2
• Molecular Mass: 327.42238
• Monoisotopic Mass: 327.07113342
• SMILES: S(=O)(=O)(N1C(c2nc(no2)C(C)C)CCC1)c1ccsc1
• Canonical SMILES: CC(c1noc(n1)C1CCCN1S(=O)(=O)c1cscc1)C
• InChI: InChI=1S/C13H17N3O3S2/c1-9(2)12-14-13(19-15-12)11-4-3-6-16(11)21(17,18)10-5-7-20-8-10/h5,7-9,11H,3-4,6H2,1-2H3
• InChIKey: LOANTJUEWIAVGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)-5-[1-(thiophene-3-sulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
• IUPAC Traditional name: 3-isopropyl-5-[1-(thiophene-3-sulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
• Synonyms: 3-isopropyl-5-[1-(3-thienylsulfonyl)-2-pyrrolidinyl]-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8123326
• LogD (pH = 7.4): 2.8123326
• Log P: 2.8123326
• Molar Refractivity: 80.7829 cm^3
• Polarizability: 31.194733 Å^3
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.65
• LOG S: -3.0
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 3