3-(2-amino-1,3-thiazol-4-yl)-N-[(2,4,5-trifluorophenyl)methyl]propanamide

• ChemBase ID: 670282
• Molecular Formular: C13H12F3N3OS
• Molecular Mass: 315.3140896
• Monoisotopic Mass: 315.06531768
• SMILES: n1c(scc1CCC(=O)NCc1c(cc(c(c1)F)F)F)N
• Canonical SMILES: O=C(CCc1csc(n1)N)NCc1cc(F)c(cc1F)F
• InChI: InChI=1S/C13H12F3N3OS/c14-9-4-11(16)10(15)3-7(9)5-18-12(20)2-1-8-6-21-13(17)19-8/h3-4,6H,1-2,5H2,(H2,17,19)(H,18,20)
• InChIKey: HETBKXRRKYBACP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-N-[(2,4,5-trifluorophenyl)methyl]propanamide
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-N-[(2,4,5-trifluorophenyl)methyl]propanamide
• Synonyms: 3-(2-amino-1,3-thiazol-4-yl)-N-(2,4,5-trifluorobenzyl)propanamide

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): 1.9517882
• LogD (pH = 7.4): 2.0120778
• Log P: 2.012908
• Molar Refractivity: 72.9056 cm^3
• Polarizability: 26.72054 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.983896
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 2
• Log P: 1.2
• LOG S: -2.52
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2