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

• ChemBase ID: 503410
• Molecular Formular: C11H15N5O2S
• Molecular Mass: 281.3341
• Monoisotopic Mass: 281.09464575
• SMILES: c1(noc(c1)CCC)C(=O)NCCSc1[nH]nnc1
• Canonical SMILES: CCCc1onc(c1)C(=O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C11H15N5O2S/c1-2-3-8-6-9(15-18-8)11(17)12-4-5-19-10-7-13-16-14-10/h6-7H,2-5H2,1H3,(H,12,17)(H,13,14,16)
• InChIKey: LLMUNLAQSFBMEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.563872
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1438181
• LogD (pH = 7.4): 0.927903
• Log P: 1.147462
• Molar Refractivity: 73.7266 cm^3
• Polarizability: 26.977327 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.74
• LOG S: -1.88
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 7