1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-(1H-imidazol-1-yl)ethyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase ID: 616796
• Molecular Formular: C18H18N8O2
• Molecular Mass: 378.38792
• Monoisotopic Mass: 378.15527186
• SMILES: c1(n(nc(n1)Cn1ncnc1)c1cc2c(OCCO2)cc1)C(n1cncc1)C
• Canonical SMILES: CC(c1nc(nn1c1ccc2c(c1)OCCO2)Cn1cncn1)n1cncc1
• InChI: InChI=1S/C18H18N8O2/c1-13(24-5-4-19-11-24)18-22-17(9-25-12-20-10-21-25)23-26(18)14-2-3-15-16(8-14)28-7-6-27-15/h2-5,8,10-13H,6-7,9H2,1H3
• InChIKey: RXSPVMHAFKFWJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-(1H-imidazol-1-yl)ethyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-(imidazol-1-yl)ethyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-(1H-imidazol-1-yl)ethyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.37376726
• LogD (pH = 7.4): 0.9450035
• Log P: 1.0086248
• Molar Refractivity: 113.037 cm^3
• Polarizability: 38.16395 Å^3
• Polar Surface Area: 97.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.62
• LOG S: -2.49
• Polar Surface Area: 97.7 Å^2
• Rotatable Bonds: 5