4-[7-(1H-imidazol-1-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4H-1,2,4-triazole

• ChemBase ID: 467542
• Molecular Formular: C13H11N5O2
• Molecular Mass: 269.25874
• Monoisotopic Mass: 269.09127462
• SMILES: c1(c(n2cncc2)cc2c(c1)OCCO2)n1cnnc1
• Canonical SMILES: C1COc2c(O1)cc(c(c2)n1cncc1)n1cnnc1
• InChI: InChI=1S/C13H11N5O2/c1-2-17(7-14-1)10-5-12-13(20-4-3-19-12)6-11(10)18-8-15-16-9-18/h1-2,5-9H,3-4H2
• InChIKey: BTHZPQXOOZCTEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[7-(1H-imidazol-1-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4H-1,2,4-triazole
• IUPAC Traditional name: 4-[7-(imidazol-1-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1,2,4-triazole
• Synonyms: 4-[7-(1H-imidazol-1-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.41994387
• LogD (pH = 7.4): 0.020780593
• Log P: 0.052255664
• Molar Refractivity: 93.1284 cm^3
• Polarizability: 27.931295 Å^3
• Polar Surface Area: 66.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.21
• LOG S: -2.65
• Polar Surface Area: 66.99 Å^2
• Rotatable Bonds: 2