3-(3-benzyl-1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole

• ChemBase ID: 619112
• Molecular Formular: C16H16N4O
• Molecular Mass: 280.32444
• Monoisotopic Mass: 280.13241115
• SMILES: c1(c2nc(n[nH]2)Cc2ccccc2)noc2c1CCCC2
• Canonical SMILES: c1ccc(cc1)Cc1n[nH]c(n1)c1noc2c1CCCC2
• InChI: InChI=1S/C16H16N4O/c1-2-6-11(7-3-1)10-14-17-16(19-18-14)15-12-8-4-5-9-13(12)21-20-15/h1-3,6-7H,4-5,8-10H2,(H,17,18,19)
• InChIKey: REMCOQDRCUAHCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-benzyl-1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC Traditional name: 3-(5-benzyl-2H-1,2,4-triazol-3-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole
• Synonyms: 3-(3-benzyl-1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1,2-benzisoxazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8702507
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9548962
• LogD (pH = 7.4): 3.834145
• Log P: 3.9566953
• Molar Refractivity: 91.9511 cm^3
• Polarizability: 30.358027 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: 3.15
• LOG S: -3.92
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 3