3-ethyl-5-[(2S)-1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl]-1,2,4-oxadiazole

• ChemBase ID: 350141
• Molecular Formular: C15H22N4O2
• Molecular Mass: 290.36078
• Monoisotopic Mass: 290.17427596
• SMILES: c1(nc(no1)CC)[C@H]1N(Cc2nc(oc2)C(C)C)CCC1
• Canonical SMILES: CCc1noc(n1)[C@@H]1CCCN1Cc1coc(n1)C(C)C
• InChI: InChI=1S/C15H22N4O2/c1-4-13-17-15(21-18-13)12-6-5-7-19(12)8-11-9-20-14(16-11)10(2)3/h9-10,12H,4-8H2,1-3H3/t12-/m0/s1
• InChIKey: QVQUQKPPGWSVJV-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-5-[(2S)-1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl]-1,2,4-oxadiazole
• IUPAC Traditional name: 3-ethyl-5-[(2S)-1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
• Synonyms: 3-ethyl-5-{(2S)-1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]pyrrolidin-2-yl}-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5809278
• LogD (pH = 7.4): 2.8760624
• Log P: 2.8814852
• Molar Refractivity: 79.5233 cm^3
• Polarizability: 30.095066 Å^3
• Polar Surface Area: 68.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.77
• LOG S: -0.97
• Polar Surface Area: 68.19 Å^2
• Rotatable Bonds: 5