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

• ChemBase ID: 826753
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: n1c(noc1C(C)C)CN(C(=O)c1c(n2ncnc2)cccc1)C
• Canonical SMILES: CN(C(=O)c1ccccc1n1cncn1)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C16H18N6O2/c1-11(2)15-19-14(20-24-15)8-21(3)16(23)12-6-4-5-7-13(12)22-10-17-9-18-22/h4-7,9-11H,8H2,1-3H3
• InChIKey: GUZDKQJGLNWQOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 0
• Log P: 0.11
• LOG S: -2.98
• Polar Surface Area: 89.94 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.870662
• LogD (pH = 7.4): 1.8707588
• Log P: 1.87076
• Molar Refractivity: 90.8471 cm^3
• Polarizability: 33.225174 Å^3
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 5