2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

• ChemBase ID: 564884
• Molecular Formular: C17H20N2OS2
• Molecular Mass: 332.4835
• Monoisotopic Mass: 332.10170527
• SMILES: n1c(scc1CC(=O)NC1c2c(CCC1)cccc2)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NC1CCCc2c1cccc2
• InChI: InChI=1S/C17H20N2OS2/c1-2-21-17-18-13(11-22-17)10-16(20)19-15-9-5-7-12-6-3-4-8-14(12)15/h3-4,6,8,11,15H,2,5,7,9-10H2,1H3,(H,19,20)
• InChIKey: UIPXDUGQKTXTAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.886969
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3511167
• LogD (pH = 7.4): 4.351134
• Log P: 4.351134
• Molar Refractivity: 92.7453 cm^3
• Polarizability: 35.900608 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.72
• LOG S: -4.8
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 5