N-{2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl}-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 842037
• Molecular Formular: C16H17F3N2O2S
• Molecular Mass: 358.3785896
• Monoisotopic Mass: 358.09628345
• SMILES: c1(nc(sc1)CCC)C(=O)NCC(c1c(C(F)(F)F)cccc1)O
• Canonical SMILES: CCCc1scc(n1)C(=O)NCC(c1ccccc1C(F)(F)F)O
• InChI: InChI=1S/C16H17F3N2O2S/c1-2-5-14-21-12(9-24-14)15(23)20-8-13(22)10-6-3-4-7-11(10)16(17,18)19/h3-4,6-7,9,13,22H,2,5,8H2,1H3,(H,20,23)
• InChIKey: APWSWHVAJWETAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl}-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-{2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl}-2-propyl-1,3-thiazole-4-carboxamide
• Synonyms: N-{2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl}-2-propyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.814115
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3323588
• LogD (pH = 7.4): 3.332361
• Log P: 3.3323612
• Molar Refractivity: 85.0869 cm^3
• Polarizability: 31.507088 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.55
• LOG S: -3.99
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 7