N-[(5-ethylpyridin-2-yl)methyl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide

• ChemBase ID: 743450
• Molecular Formular: C15H19N3OS2
• Molecular Mass: 321.46086
• Monoisotopic Mass: 321.09695424
• SMILES: n1c(scc1CC(=O)NCc1ncc(cc1)CC)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCc1ccc(cn1)CC
• InChI: InChI=1S/C15H19N3OS2/c1-3-11-5-6-12(16-8-11)9-17-14(19)7-13-10-21-15(18-13)20-4-2/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,17,19)
• InChIKey: OJNMXXGMQKOWQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-ethylpyridin-2-yl)methyl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide
• IUPAC Traditional name: N-[(5-ethylpyridin-2-yl)methyl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide
• Synonyms: N-[(5-ethylpyridin-2-yl)methyl]-2-[2-(ethylthio)-1,3-thiazol-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5373
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1344883
• LogD (pH = 7.4): 3.1834657
• Log P: 3.1841304
• Molar Refractivity: 87.5266 cm^3
• Polarizability: 33.89949 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.27
• LOG S: -2.19
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 7