N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-(propan-2-yl)-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase ID: 427669
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: C(=O)(N(Cc1nnc(o1)CC)C(C)C)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)c1ccccc1c1n[nH]cn1)C(C)C
• InChI: InChI=1S/C17H20N6O2/c1-4-14-20-21-15(25-14)9-23(11(2)3)17(24)13-8-6-5-7-12(13)16-18-10-19-22-16/h5-8,10-11H,4,9H2,1-3H3,(H,18,19,22)
• InChIKey: QJROBSLHUOYACG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-(propan-2-yl)-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC Traditional name: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-isopropyl-2-(1H-1,2,4-triazol-3-yl)benzamide
• Synonyms: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-isopropyl-2-(1H-1,2,4-triazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.821831
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6395887
• LogD (pH = 7.4): 1.6239967
• Log P: 1.6398313
• Molar Refractivity: 106.3026 cm^3
• Polarizability: 35.065693 Å^3
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.48
• LOG S: -2.09
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 6