1-{5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-4-ethylpiperazine

• ChemBase ID: 821265
• Molecular Formular: C19H20ClN5O
• Molecular Mass: 369.848
• Monoisotopic Mass: 369.13563797
• SMILES: n1c(noc1c1cnc(N2CCN(CC2)CC)cc1)c1cc(Cl)ccc1
• Canonical SMILES: CCN1CCN(CC1)c1ccc(cn1)c1onc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C19H20ClN5O/c1-2-24-8-10-25(11-9-24)17-7-6-15(13-21-17)19-22-18(23-26-19)14-4-3-5-16(20)12-14/h3-7,12-13H,2,8-11H2,1H3
• InChIKey: OOSFLUXJSZFBLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-4-ethylpiperazine
• IUPAC Traditional name: 1-{5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-4-ethylpiperazine
• Synonyms: 1-{5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}-4-ethylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.40116
• LogD (pH = 7.4): 4.0986056
• Log P: 4.536645
• Molar Refractivity: 125.3755 cm^3
• Polarizability: 39.94616 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.52
• LOG S: -4.46
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 3