1-{2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,2,3,4-tetrazole

• ChemBase ID: 768284
• Molecular Formular: C17H15N7O3
• Molecular Mass: 365.3461
• Monoisotopic Mass: 365.12363738
• SMILES: n1c(nc(n1c1cc2c(OCCO2)cc1)CCn1nnnc1)c1occc1
• Canonical SMILES: C1COc2c(O1)cc(cc2)n1nc(nc1CCn1cnnn1)c1ccco1
• InChI: InChI=1S/C17H15N7O3/c1-2-14(25-7-1)17-19-16(5-6-23-11-18-21-22-23)24(20-17)12-3-4-13-15(10-12)27-9-8-26-13/h1-4,7,10-11H,5-6,8-9H2
• InChIKey: JSFBFNJRRVOOAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 1-{2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]ethyl}-1,2,3,4-tetrazole
• Synonyms: 1-{2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-furyl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-tetrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.5666656
• LogD (pH = 7.4): 1.5666721
• Log P: 1.5666722
• Molar Refractivity: 118.4688 cm^3
• Polarizability: 36.226288 Å^3
• Polar Surface Area: 105.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.98
• LOG S: -3.56
• Polar Surface Area: 105.91 Å^2
• Rotatable Bonds: 5