N-(4H-1,2,4-triazol-4-yl)-2,1-benzoxazole-3-carboxamide

• ChemBase ID: 417727
• Molecular Formular: C10H7N5O2
• Molecular Mass: 229.19488
• Monoisotopic Mass: 229.05997449
• SMILES: c1(c2c(no1)cccc2)C(=O)Nn1cnnc1
• Canonical SMILES: O=C(c1onc2c1cccc2)Nn1cnnc1
• InChI: InChI=1S/C10H7N5O2/c16-10(13-15-5-11-12-6-15)9-7-3-1-2-4-8(7)14-17-9/h1-6H,(H,13,16)
• InChIKey: IMLKAMVVBWVWAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4H-1,2,4-triazol-4-yl)-2,1-benzoxazole-3-carboxamide
• IUPAC Traditional name: N-(1,2,4-triazol-4-yl)-2,1-benzoxazole-3-carboxamide
• Synonyms: N-4H-1,2,4-triazol-4-yl-2,1-benzisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.245125
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8502397
• LogD (pH = 7.4): -0.85025597
• Log P: -0.85020053
• Molar Refractivity: 61.5738 cm^3
• Polarizability: 22.433882 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.37
• LOG S: -1.87
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 2