2-[(2-propyl-1,3-thiazol-4-yl)formamido]-N-(2,3,4-trifluorophenyl)acetamide

• ChemBase ID: 827769
• Molecular Formular: C15H14F3N3O2S
• Molecular Mass: 357.3507696
• Monoisotopic Mass: 357.07588236
• SMILES: c1(nc(sc1)CCC)C(=O)NCC(=O)Nc1c(c(c(cc1)F)F)F
• Canonical SMILES: CCCc1scc(n1)C(=O)NCC(=O)Nc1ccc(c(c1F)F)F
• InChI: InChI=1S/C15H14F3N3O2S/c1-2-3-12-21-10(7-24-12)15(23)19-6-11(22)20-9-5-4-8(16)13(17)14(9)18/h4-5,7H,2-3,6H2,1H3,(H,19,23)(H,20,22)
• InChIKey: CWZSWBZUUXWWGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-propyl-1,3-thiazol-4-yl)formamido]-N-(2,3,4-trifluorophenyl)acetamide
• IUPAC Traditional name: 2-[(2-propyl-1,3-thiazol-4-yl)formamido]-N-(2,3,4-trifluorophenyl)acetamide
• Synonyms: N-{2-oxo-2-[(2,3,4-trifluorophenyl)amino]ethyl}-2-propyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.434972
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7007627
• LogD (pH = 7.4): 2.7007275
• Log P: 2.7007656
• Molar Refractivity: 83.5492 cm^3
• Polarizability: 30.250835 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.94
• LOG S: -4.32
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 6