5-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-ethylpiperidin-2-one

• ChemBase ID: 342588
• Molecular Formular: C16H17N5O2
• Molecular Mass: 311.33848
• Monoisotopic Mass: 311.13822481
• SMILES: n1c(C2CN(C(=O)CC2)CC)onc1c1cc2nc[nH]c2cc1
• Canonical SMILES: CCN1CC(CCC1=O)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C16H17N5O2/c1-2-21-8-11(4-6-14(21)22)16-19-15(20-23-16)10-3-5-12-13(7-10)18-9-17-12/h3,5,7,9,11H,2,4,6,8H2,1H3,(H,17,18)
• InChIKey: RGCGGISNWSEKOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-ethylpiperidin-2-one
• IUPAC Traditional name: 5-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-ethylpiperidin-2-one
• Synonyms: 5-[3-(1H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-ethyl-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.507516
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4377784
• LogD (pH = 7.4): 1.6878088
• Log P: 1.6925632
• Molar Refractivity: 95.3828 cm^3
• Polarizability: 33.40433 Å^3
• Polar Surface Area: 87.91 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: 1.59
• LOG S: -2.82
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 3