N-{2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase ID: 856177
• Molecular Formular: C16H17F3N2O2S
• Molecular Mass: 358.3785896
• Monoisotopic Mass: 358.09628345
• SMILES: C(c1cc(C(CNC(=O)CCc2c(ncs2)C)O)ccc1)(F)(F)F
• Canonical SMILES: O=C(CCc1scnc1C)NCC(c1cccc(c1)C(F)(F)F)O
• InChI: InChI=1S/C16H17F3N2O2S/c1-10-14(24-9-21-10)5-6-15(23)20-8-13(22)11-3-2-4-12(7-11)16(17,18)19/h2-4,7,9,13,22H,5-6,8H2,1H3,(H,20,23)
• InChIKey: QHNWMBBJAUJDSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC Traditional name: N-{2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• Synonyms: N-{2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.522129
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3665519
• LogD (pH = 7.4): 2.3668807
• Log P: 2.3668852
• Molar Refractivity: 84.9723 cm^3
• Polarizability: 31.688635 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: 1.57
• LOG S: -3.15
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 7