2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[2-(pyridin-3-yloxy)propyl]acetamide

• ChemBase ID: 687230
• Molecular Formular: C15H19N3O2S2
• Molecular Mass: 337.46026
• Monoisotopic Mass: 337.09186886
• SMILES: n1c(scc1CC(=O)NCC(Oc1cnccc1)C)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCC(Oc1cccnc1)C
• InChI: InChI=1S/C15H19N3O2S2/c1-3-21-15-18-12(10-22-15)7-14(19)17-8-11(2)20-13-5-4-6-16-9-13/h4-6,9-11H,3,7-8H2,1-2H3,(H,17,19)
• InChIKey: VOCCGSIXHKFZHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.617861
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.412981
• LogD (pH = 7.4): 2.4798784
• Log P: 2.48082
• Molar Refractivity: 88.765 cm^3
• Polarizability: 34.677902 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.21
• LOG S: -3.54
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 8