N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetamide

• ChemBase ID: 745230
• Molecular Formular: C14H14F3N3O2S
• Molecular Mass: 345.3400696
• Monoisotopic Mass: 345.07588236
• SMILES: c1(C(F)(F)F)cn(c(=O)cc1)CC(=O)NCc1nc(cs1)CC
• Canonical SMILES: CCc1csc(n1)CNC(=O)Cn1cc(ccc1=O)C(F)(F)F
• InChI: InChI=1S/C14H14F3N3O2S/c1-2-10-8-23-12(19-10)5-18-11(21)7-20-6-9(14(15,16)17)3-4-13(20)22/h3-4,6,8H,2,5,7H2,1H3,(H,18,21)
• InChIKey: HBPOKETWFYEZMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetamide
• IUPAC Traditional name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2-[2-oxo-5-(trifluoromethyl)pyridin-1-yl]acetamide
• Synonyms: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2-[2-oxo-5-(trifluoromethyl)pyridin-1(2H)-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.494975
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.031256
• LogD (pH = 7.4): 1.031349
• Log P: 1.0313815
• Molar Refractivity: 79.3264 cm^3
• Polarizability: 28.999187 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.4
• LOG S: -3.77
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 5