3-(propan-2-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1,2-oxazole-5-carboxamide

• ChemBase ID: 703767
• Molecular Formular: C16H17N5O2
• Molecular Mass: 311.33848
• Monoisotopic Mass: 311.13822481
• SMILES: c1(cc(no1)C(C)C)C(=O)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: O=C(c1onc(c1)C(C)C)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C16H17N5O2/c1-11(2)13-7-15(23-20-13)16(22)18-8-12-5-3-4-6-14(12)21-10-17-9-19-21/h3-7,9-11H,8H2,1-2H3,(H,18,22)
• InChIKey: JCBODHXBTLMFMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-isopropyl-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}-1,2-oxazole-5-carboxamide
• Synonyms: 3-isopropyl-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.411429
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8306746
• LogD (pH = 7.4): 1.8307343
• Log P: 1.830773
• Molar Refractivity: 87.2939 cm^3
• Polarizability: 32.24182 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.05
• LOG S: -2.37
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 5