1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1,4-dioxan-2-yl)-1H-1,2,4-triazole

• ChemBase ID: 590492
• Molecular Formular: C14H15N3O4
• Molecular Mass: 289.2866
• Monoisotopic Mass: 289.10625598
• SMILES: c1(n(ncn1)c1cc2c(OCCO2)cc1)C1OCCOC1
• Canonical SMILES: C1OCC(OC1)c1ncnn1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C14H15N3O4/c1-2-11-12(20-6-5-19-11)7-10(1)17-14(15-9-16-17)13-8-18-3-4-21-13/h1-2,7,9,13H,3-6,8H2
• InChIKey: HAJNZKMBKCXTKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1,4-dioxan-2-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1,4-dioxan-2-yl)-1,2,4-triazole
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1,4-dioxan-2-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.82806903
• LogD (pH = 7.4): 0.8280761
• Log P: 0.82807624
• Molar Refractivity: 74.2651 cm^3
• Polarizability: 28.896254 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.97
• LOG S: -2.14
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 2