2-(1,2-benzoxazol-3-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]acetamide

• ChemBase ID: 545602
• Molecular Formular: C13H13N5O2S
• Molecular Mass: 303.33962
• Monoisotopic Mass: 303.07899568
• SMILES: n1c(CC(=O)NCCSc2[nH]nnc2)c2c(o1)cccc2
• Canonical SMILES: O=C(Cc1noc2c1cccc2)NCCSc1cnn[nH]1
• InChI: InChI=1S/C13H13N5O2S/c19-12(14-5-6-21-13-8-15-18-16-13)7-10-9-3-1-2-4-11(9)20-17-10/h1-4,8H,5-7H2,(H,14,19)(H,15,16,18)
• InChIKey: JZBJJAHQFQROOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2-benzoxazol-3-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]acetamide
• IUPAC Traditional name: 2-(1,2-benzoxazol-3-yl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]acetamide
• Synonyms: 2-(1,2-benzisoxazol-3-yl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.563879
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9762091
• LogD (pH = 7.4): 0.7602981
• Log P: 0.9798529
• Molar Refractivity: 79.831 cm^3
• Polarizability: 31.008043 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: 0.45
• LOG S: -1.8
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 6