5-(1-benzoxepin-4-yl)-3-(oxan-4-yl)-1H-1,2,4-triazole

• ChemBase ID: 319627
• Molecular Formular: C17H17N3O2
• Molecular Mass: 295.33578
• Monoisotopic Mass: 295.1320768
• SMILES: n1c([nH]nc1C1CCOCC1)C1=Cc2c(OC=C1)cccc2
• Canonical SMILES: O1CCC(CC1)c1n[nH]c(n1)C1=Cc2ccccc2OC=C1
• InChI: InChI=1S/C17H17N3O2/c1-2-4-15-13(3-1)11-14(7-10-22-15)17-18-16(19-20-17)12-5-8-21-9-6-12/h1-4,7,10-12H,5-6,8-9H2,(H,18,19,20)
• InChIKey: WFONHGOBJPLHSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzoxepin-4-yl)-3-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(1-benzoxepin-4-yl)-5-(oxan-4-yl)-2H-1,2,4-triazole
• Synonyms: 5-(1-benzoxepin-4-yl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.730672
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0917614
• LogD (pH = 7.4): 2.9335165
• Log P: 3.0942848
• Molar Refractivity: 86.3333 cm^3
• Polarizability: 31.91395 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.87
• LOG S: -2.95
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 2