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

• ChemBase ID: 645199
• Molecular Formular: C18H15N7O2
• Molecular Mass: 361.3574
• Monoisotopic Mass: 361.12872276
• SMILES: n1c(noc1CN(C(=O)c1c(c2nc[nH]n2)cccc1)C)c1ncccc1
• Canonical SMILES: CN(C(=O)c1ccccc1c1nc[nH]n1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C18H15N7O2/c1-25(10-15-22-17(24-27-15)14-8-4-5-9-19-14)18(26)13-7-3-2-6-12(13)16-20-11-21-23-16/h2-9,11H,10H2,1H3,(H,20,21,23)
• InChIKey: ORCXJGBRKRFRCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.823136
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4379454
• LogD (pH = 7.4): 2.4223998
• Log P: 2.4381876
• Molar Refractivity: 120.6403 cm^3
• Polarizability: 37.160744 Å^3
• Polar Surface Area: 113.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.09
• LOG S: -3.22
• Polar Surface Area: 113.69 Å^2
• Rotatable Bonds: 5