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

• ChemBase ID: 579503
• Molecular Formular: C16H12N4O
• Molecular Mass: 276.29268
• Monoisotopic Mass: 276.10111102
• SMILES: n1c(n[nH]c1Cc1noc2c1cccc2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1n[nH]c(n1)Cc1noc2c1cccc2
• InChI: InChI=1S/C16H12N4O/c1-2-6-11(7-3-1)16-17-15(18-19-16)10-13-12-8-4-5-9-14(12)21-20-13/h1-9H,10H2,(H,17,18,19)
• InChIKey: KPNXUWDHSJJZHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.975129
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.952469
• LogD (pH = 7.4): 3.9415703
• Log P: 3.9526472
• Molar Refractivity: 90.8909 cm^3
• Polarizability: 31.40503 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.02
• LOG S: -3.79
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 3