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

• ChemBase ID: 772001
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N2CC(CC2)N)cc1
• Canonical SMILES: NC1CCN(C1)c1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C20H23N5O/c21-17-11-12-25(14-17)19-10-9-16(13-22-19)20-23-18(24-26-20)8-4-7-15-5-2-1-3-6-15/h1-3,5-6,9-10,13,17H,4,7-8,11-12,14,21H2
• InChIKey: VPQRESUXZOXIBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidin-3-amine
• IUPAC Traditional name: 1-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidin-3-amine
• Synonyms: 1-{5-[3-(3-phenylpropyl)-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): 0.5765954
• LogD (pH = 7.4): 1.3959907
• Log P: 3.759838
• Molar Refractivity: 113.4256 cm^3
• Polarizability: 39.08617 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.09
• LOG S: -3.38
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 6