2-(2H-1,2,3-benzotriazol-2-yl)-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide

• ChemBase ID: 656373
• Molecular Formular: C16H18N6O3
• Molecular Mass: 342.35252
• Monoisotopic Mass: 342.14403847
• SMILES: n1(nc2c(n1)cccc2)CC(=O)NCCc1nc(on1)C1OCCC1
• Canonical SMILES: O=C(Cn1nc2c(n1)cccc2)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C16H18N6O3/c23-15(10-22-19-11-4-1-2-5-12(11)20-22)17-8-7-14-18-16(25-21-14)13-6-3-9-24-13/h1-2,4-5,13H,3,6-10H2,(H,17,23)
• InChIKey: TXISMIHSXVLVCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide
• Synonyms: 2-(2H-1,2,3-benzotriazol-2-yl)-N-{2-[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.516085
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2777737
• LogD (pH = 7.4): 1.2777741
• Log P: 1.2777741
• Molar Refractivity: 100.0189 cm^3
• Polarizability: 34.420067 Å^3
• Polar Surface Area: 107.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.25
• LOG S: -3.22
• Polar Surface Area: 107.96 Å^2
• Rotatable Bonds: 6