3-(ethoxymethyl)-5-(5-methyl-1,2-oxazol-4-yl)-1-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase ID: 567991
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: c1(c2c(onc2)C)nc(nn1CCc1ccccc1)COCC
• Canonical SMILES: CCOCc1nn(c(n1)c1cnoc1C)CCc1ccccc1
• InChI: InChI=1S/C17H20N4O2/c1-3-22-12-16-19-17(15-11-18-23-13(15)2)21(20-16)10-9-14-7-5-4-6-8-14/h4-8,11H,3,9-10,12H2,1-2H3
• InChIKey: UKERCLYYENJUNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethoxymethyl)-5-(5-methyl-1,2-oxazol-4-yl)-1-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(ethoxymethyl)-5-(5-methyl-1,2-oxazol-4-yl)-1-(2-phenylethyl)-1,2,4-triazole
• Synonyms: 3-(ethoxymethyl)-5-(5-methylisoxazol-4-yl)-1-(2-phenylethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9765825
• LogD (pH = 7.4): 2.9765859
• Log P: 2.9765859
• Molar Refractivity: 111.0228 cm^3
• Polarizability: 33.61988 Å^3
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.72
• LOG S: -3.8
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 7