1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-ethyl-1H-1,2,4-triazole

• ChemBase ID: 478477
• Molecular Formular: C15H15ClN4O
• Molecular Mass: 302.7588
• Monoisotopic Mass: 302.0934388
• SMILES: c1(nc(c(o1)C)Cn1nc(nc1)CC)c1c(Cl)cccc1
• Canonical SMILES: CCc1ncn(n1)Cc1nc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C15H15ClN4O/c1-3-14-17-9-20(19-14)8-13-10(2)21-15(18-13)11-6-4-5-7-12(11)16/h4-7,9H,3,8H2,1-2H3
• InChIKey: OBHMLFHNUZOHHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-ethyl-1H-1,2,4-triazole
• IUPAC Traditional name: 1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-ethyl-1,2,4-triazole
• Synonyms: 1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-ethyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4612513
• LogD (pH = 7.4): 3.461409
• Log P: 3.4614112
• Molar Refractivity: 103.2427 cm^3
• Polarizability: 31.130072 Å^3
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.47
• LOG S: -3.52
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 4