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

• ChemBase ID: 720306
• Molecular Formular: C15H19N3O2S2
• Molecular Mass: 337.46026
• Monoisotopic Mass: 337.09186886
• SMILES: n1c(scc1CC(=O)NCc1c(c(c(cn1)C)O)C)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCc1ncc(c(c1C)O)C
• InChI: InChI=1S/C15H19N3O2S2/c1-4-21-15-18-11(8-22-15)5-13(19)17-7-12-10(3)14(20)9(2)6-16-12/h6,8H,4-5,7H2,1-3H3,(H,16,20)(H,17,19)
• InChIKey: HZWDSXWMJZBUDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.791423
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9463325
• LogD (pH = 7.4): 2.949205
• Log P: 2.9494178
• Molar Refractivity: 89.9477 cm^3
• Polarizability: 34.45501 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.38
• LOG S: -3.69
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 6