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

• ChemBase ID: 479318
• Molecular Formular: C16H20N2O2S2
• Molecular Mass: 336.4722
• Monoisotopic Mass: 336.09661989
• SMILES: n1c(scc1CC(=O)NCCCOc1ccccc1)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCCCOc1ccccc1
• InChI: InChI=1S/C16H20N2O2S2/c1-2-21-16-18-13(12-22-16)11-15(19)17-9-6-10-20-14-7-4-3-5-8-14/h3-5,7-8,12H,2,6,9-11H2,1H3,(H,17,19)
• InChIKey: KXDOVFAQKYKMJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.013246
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.34186
• LogD (pH = 7.4): 3.341877
• Log P: 3.3418772
• Molar Refractivity: 91.3685 cm^3
• Polarizability: 35.555336 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.24
• LOG S: -4.42
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 9