1-{5-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidin-3-amine

• ChemBase ID: 633204
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: n1c(onc1CCc1ccccc1)c1cnc(N2CC(CC2)N)cc1
• Canonical SMILES: NC1CCN(C1)c1ccc(cn1)c1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C19H21N5O/c20-16-10-11-24(13-16)18-9-7-15(12-21-18)19-22-17(23-25-19)8-6-14-4-2-1-3-5-14/h1-5,7,9,12,16H,6,8,10-11,13,20H2
• InChIKey: IZVHSIFAMLPOPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidin-3-amine
• IUPAC Traditional name: 1-{5-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidin-3-amine
• Synonyms: 1-{5-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.15635635
• LogD (pH = 7.4): 0.97575146
• Log P: 3.339599
• Molar Refractivity: 108.8246 cm^3
• Polarizability: 37.242382 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.66
• LOG S: -2.91
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 5