2-ethyl-4-methyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1,3-oxazole-5-carboxamide

• ChemBase ID: 722139
• Molecular Formular: C11H15N5O2S
• Molecular Mass: 281.3341
• Monoisotopic Mass: 281.09464575
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCCSc1ncn[nH]1
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCCSc1ncn[nH]1)C
• InChI: InChI=1S/C11H15N5O2S/c1-3-8-15-7(2)9(18-8)10(17)12-4-5-19-11-13-6-14-16-11/h6H,3-5H2,1-2H3,(H,12,17)(H,13,14,16)
• InChIKey: LGFCCWOVSBRLPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-methyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1,3-oxazole-5-carboxamide
• IUPAC Traditional name: 2-ethyl-4-methyl-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]-1,3-oxazole-5-carboxamide
• Synonyms: 2-ethyl-4-methyl-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]-1,3-oxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4075117
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.33136907
• LogD (pH = 7.4): 0.049614184
• Log P: 0.33659238
• Molar Refractivity: 73.665 cm^3
• Polarizability: 26.90843 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.66
• LOG S: -3.63
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 5