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

• ChemBase ID: 364089
• Molecular Formular: C12H11N5O2S
• Molecular Mass: 289.31304
• Monoisotopic Mass: 289.06334562
• SMILES: c1(c2c(no1)cccc2)C(=O)NCCSc1[nH]nnc1
• Canonical SMILES: O=C(c1onc2c1cccc2)NCCSc1cnn[nH]1
• InChI: InChI=1S/C12H11N5O2S/c18-12(13-5-6-20-10-7-14-17-15-10)11-8-3-1-2-4-9(8)16-19-11/h1-4,7H,5-6H2,(H,13,18)(H,14,15,17)
• InChIKey: ZXAUWDLNPADEJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5638704
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.88664365
• LogD (pH = 7.4): 0.67072785
• Log P: 0.8902875
• Molar Refractivity: 75.7796 cm^3
• Polarizability: 28.97599 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.66
• LOG S: -1.87
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 5