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

• ChemBase ID: 458748
• Molecular Formular: C17H15ClN4O2
• Molecular Mass: 342.7796
• Monoisotopic Mass: 342.08835342
• SMILES: n1c(noc1c1cnc(N2C[C@H](CC2)O)cc1)c1cc(Cl)ccc1
• Canonical SMILES: O[C@H]1CCN(C1)c1ccc(cn1)c1onc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C17H15ClN4O2/c18-13-3-1-2-11(8-13)16-20-17(24-21-16)12-4-5-15(19-9-12)22-7-6-14(23)10-22/h1-5,8-9,14,23H,6-7,10H2/t14-/m0/s1
• InChIKey: QEWDCRBOZJBOLX-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.829908
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5482879
• LogD (pH = 7.4): 3.626712
• Log P: 3.6278143
• Molar Refractivity: 113.4357 cm^3
• Polarizability: 35.369198 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.95
• LOG S: -5.19
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 3