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

• ChemBase ID: 579057
• Molecular Formular: C14H13N5O2S
• Molecular Mass: 315.35032
• Monoisotopic Mass: 315.07899568
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCCSc1[nH]nnc1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C14H13N5O2S/c20-14(15-6-7-22-13-9-16-19-17-13)11-8-12(21-18-11)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,15,20)(H,16,17,19)
• InChIKey: LHZGVABBZNBSRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.563875
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5443923
• LogD (pH = 7.4): 1.3284792
• Log P: 1.5480361
• Molar Refractivity: 84.4656 cm^3
• Polarizability: 32.390316 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: 1.13
• LOG S: -2.46
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 6