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

• ChemBase ID: 709370
• Molecular Formular: C17H19N5O3
• Molecular Mass: 341.36446
• Monoisotopic Mass: 341.14878949
• SMILES: n1c(C2CN(C(=O)CC2)CCOC)onc1c1cc2nc[nH]c2cc1
• Canonical SMILES: COCCN1CC(CCC1=O)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C17H19N5O3/c1-24-7-6-22-9-12(3-5-15(22)23)17-20-16(21-25-17)11-2-4-13-14(8-11)19-10-18-13/h2,4,8,10,12H,3,5-7,9H2,1H3,(H,18,19)
• InChIKey: YFJOWCJPHGIBPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.507516
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9689284
• LogD (pH = 7.4): 1.2189589
• Log P: 1.2237132
• Molar Refractivity: 101.6777 cm^3
• Polarizability: 35.94739 Å^3
• Polar Surface Area: 97.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.07
• LOG S: -2.6
• Polar Surface Area: 97.14 Å^2
• Rotatable Bonds: 5