1-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-4-(1,3-thiazol-2-yl)-1H-1,2,3-triazole

• ChemBase ID: 834269
• Molecular Formular: C15H14N4O2S
• Molecular Mass: 314.36226
• Monoisotopic Mass: 314.08374671
• SMILES: c1(nnn(c1)CCC1Oc2c(OC1)cccc2)c1nccs1
• Canonical SMILES: c1ccc2c(c1)OC(CO2)CCn1nnc(c1)c1nccs1
• InChI: InChI=1S/C15H14N4O2S/c1-2-4-14-13(3-1)20-10-11(21-14)5-7-19-9-12(17-18-19)15-16-6-8-22-15/h1-4,6,8-9,11H,5,7,10H2
• InChIKey: DXZAOWOYUNBIGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-4-(1,3-thiazol-2-yl)-1H-1,2,3-triazole
• IUPAC Traditional name: 1-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-4-(1,3-thiazol-2-yl)-1,2,3-triazole
• Synonyms: 1-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-4-(1,3-thiazol-2-yl)-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5241976
• LogD (pH = 7.4): 2.5242233
• Log P: 2.5242236
• Molar Refractivity: 102.8384 cm^3
• Polarizability: 31.871187 Å^3
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.55
• LOG S: -3.67
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 4