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

• ChemBase ID: 530114
• Molecular Formular: C19H16N6O2
• Molecular Mass: 360.36934
• Monoisotopic Mass: 360.13347378
• SMILES: n1c(noc1CN(C(=O)c1c(n2ncnc2)cccc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1ccccc1n1ncnc1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H16N6O2/c1-24(11-17-22-18(23-27-17)14-7-3-2-4-8-14)19(26)15-9-5-6-10-16(15)25-13-20-12-21-25/h2-10,12-13H,11H2,1H3
• InChIKey: NPTXKDQWCDVNRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5283701
• LogD (pH = 7.4): 2.528467
• Log P: 2.5284681
• Molar Refractivity: 112.4324 cm^3
• Polarizability: 38.023975 Å^3
• Polar Surface Area: 89.94 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 0
• Log P: 1.75
• LOG S: -3.32
• Polar Surface Area: 89.94 Å^2