8-[5-(1,4-dioxan-2-yl)-3-phenyl-1H-1,2,4-triazol-1-yl]quinoline

• ChemBase ID: 355051
• Molecular Formular: C21H18N4O2
• Molecular Mass: 358.39322
• Monoisotopic Mass: 358.14297584
• SMILES: n1(c(nc(n1)c1ccccc1)C1OCCOC1)c1c2ncccc2ccc1
• Canonical SMILES: C1OCC(OC1)c1nc(nn1c1cccc2c1nccc2)c1ccccc1
• InChI: InChI=1S/C21H18N4O2/c1-2-6-16(7-3-1)20-23-21(18-14-26-12-13-27-18)25(24-20)17-10-4-8-15-9-5-11-22-19(15)17/h1-11,18H,12-14H2
• InChIKey: DOHDGSFUHABPBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[5-(1,4-dioxan-2-yl)-3-phenyl-1H-1,2,4-triazol-1-yl]quinoline
• IUPAC Traditional name: 8-[5-(1,4-dioxan-2-yl)-3-phenyl-1,2,4-triazol-1-yl]quinoline
• Synonyms: 8-[5-(1,4-dioxan-2-yl)-3-phenyl-1H-1,2,4-triazol-1-yl]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6926038
• LogD (pH = 7.4): 3.694813
• Log P: 3.6948411
• Molar Refractivity: 112.6401 cm^3
• Polarizability: 41.472855 Å^3
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.76
• LOG S: -4.17
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 3