5-(1-{[2-(furan-2-yl)phenyl]methyl}pyrrolidin-2-yl)-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase ID: 342456
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: n1c(onc1C(C)C)C1N(Cc2c(c3occc3)cccc2)CCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCN1Cc1ccccc1c1ccco1)C
• InChI: InChI=1S/C20H23N3O2/c1-14(2)19-21-20(25-22-19)17-9-5-11-23(17)13-15-7-3-4-8-16(15)18-10-6-12-24-18/h3-4,6-8,10,12,14,17H,5,9,11,13H2,1-2H3
• InChIKey: WOYYGUBJHSEEBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-{[2-(furan-2-yl)phenyl]methyl}pyrrolidin-2-yl)-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(1-{[2-(furan-2-yl)phenyl]methyl}pyrrolidin-2-yl)-3-isopropyl-1,2,4-oxadiazole
• Synonyms: 5-{1-[2-(2-furyl)benzyl]-2-pyrrolidinyl}-3-isopropyl-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• Polarizability: 38.296593 Å^3
• Polar Surface Area: 55.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7926974
• LogD (pH = 7.4): 4.330987
• Log P: 4.5778112
• Molar Refractivity: 97.7956 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 55.3 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0
• Log P: 3.35
• LOG S: -3.51