5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-1H-1,2,3,4-tetrazole

• ChemBase ID: 793015
• Molecular Formular: C15H12N4O2
• Molecular Mass: 280.28138
• Monoisotopic Mass: 280.09602564
• SMILES: n1(c(nnn1)c1cc2c(OCCO2)cc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1nnnc1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C15H12N4O2/c1-2-4-12(5-3-1)19-15(16-17-18-19)11-6-7-13-14(10-11)21-9-8-20-13/h1-7,10H,8-9H2
• InChIKey: JQVVAEOUAJTSKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5485728
• LogD (pH = 7.4): 2.548573
• Log P: 2.548573
• Molar Refractivity: 89.0519 cm^3
• Polarizability: 30.234306 Å^3
• Polar Surface Area: 62.06 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: 3.15
• LOG S: -3.93
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 2