3-(oxolan-3-yl)-5-[3-(pyrrolidin-1-yl)propyl]-1,2,4-oxadiazole

• ChemBase ID: 451949
• Molecular Formular: C13H21N3O2
• Molecular Mass: 251.32474
• Monoisotopic Mass: 251.16337693
• SMILES: n1c(noc1CCCN1CCCC1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)CCCN1CCCC1
• InChI: InChI=1S/C13H21N3O2/c1-2-7-16(6-1)8-3-4-12-14-13(15-18-12)11-5-9-17-10-11/h11H,1-10H2
• InChIKey: GAJSZKZAFXJKGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(oxolan-3-yl)-5-[3-(pyrrolidin-1-yl)propyl]-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(oxolan-3-yl)-5-[3-(pyrrolidin-1-yl)propyl]-1,2,4-oxadiazole
• Synonyms: 5-(3-pyrrolidin-1-ylpropyl)-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8651098
• LogD (pH = 7.4): -0.14318748
• Log P: 1.274109
• Molar Refractivity: 70.1593 cm^3
• Polarizability: 26.322582 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.61
• LOG S: -0.55
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 5