3-(2-amino-1,3-thiazol-4-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase ID: 786671
• Molecular Formular: C14H14F3N3OS
• Molecular Mass: 329.3406696
• Monoisotopic Mass: 329.08096774
• SMILES: n1c(scc1CCC(=O)NCc1c(C(F)(F)F)cccc1)N
• Canonical SMILES: O=C(NCc1ccccc1C(F)(F)F)CCc1csc(n1)N
• InChI: InChI=1S/C14H14F3N3OS/c15-14(16,17)11-4-2-1-3-9(11)7-19-12(21)6-5-10-8-22-13(18)20-10/h1-4,8H,5-7H2,(H2,18,20)(H,19,21)
• InChIKey: AZINGAWXPHKTGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}propanamide
• Synonyms: 3-(2-amino-1,3-thiazol-4-yl)-N-[2-(trifluoromethyl)benzyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.572409
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.401531
• LogD (pH = 7.4): 2.4618213
• Log P: 2.4626505
• Molar Refractivity: 78.2301 cm^3
• Polarizability: 28.611746 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.6
• LOG S: -2.97
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 6