2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]acetamide

• ChemBase ID: 845269
• Molecular Formular: C15H17N5O3S
• Molecular Mass: 347.39218
• Monoisotopic Mass: 347.10521043
• SMILES: n1c([nH]nc1CC)SCC(=O)NCc1nc2c(o1)ccc(c2)OC
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NCc1nc2c(o1)ccc(c2)OC
• InChI: InChI=1S/C15H17N5O3S/c1-3-12-18-15(20-19-12)24-8-13(21)16-7-14-17-10-6-9(22-2)4-5-11(10)23-14/h4-6H,3,7-8H2,1-2H3,(H,16,21)(H,18,19,20)
• InChIKey: LMCHYUKNHCZYFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]acetamide
• Synonyms: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.2463255
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9455346
• LogD (pH = 7.4): 1.8901995
• Log P: 1.9463025
• Molar Refractivity: 90.422 cm^3
• Polarizability: 35.30178 Å^3
• Polar Surface Area: 105.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.68
• LOG S: -3.17
• Polar Surface Area: 105.93 Å^2
• Rotatable Bonds: 7