5-(2,3-dihydro-1,4-benzodioxin-2-yl)-3-(2-methoxyethyl)-1-methyl-1H-1,2,4-triazole

• ChemBase ID: 381675
• Molecular Formular: C14H17N3O3
• Molecular Mass: 275.30308
• Monoisotopic Mass: 275.12699142
• SMILES: c1(nc(nn1C)CCOC)C1Oc2c(OC1)cccc2
• Canonical SMILES: COCCc1nn(c(n1)C1COc2c(O1)cccc2)C
• InChI: InChI=1S/C14H17N3O3/c1-17-14(15-13(16-17)7-8-18-2)12-9-19-10-5-3-4-6-11(10)20-12/h3-6,12H,7-9H2,1-2H3
• InChIKey: CCHCKSUIGIEFBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6475999
• LogD (pH = 7.4): 1.6476111
• Log P: 1.6476113
• Molar Refractivity: 84.555 cm^3
• Polarizability: 28.086542 Å^3
• Polar Surface Area: 58.4 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: 0.94
• LOG S: -2.01
• Polar Surface Area: 58.4 Å^2
• Rotatable Bonds: 4