N-(2-hydroxy-3-methoxypropyl)-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase ID: 551164
• Molecular Formular: C17H16F3N3O3S
• Molecular Mass: 399.3874496
• Monoisotopic Mass: 399.08644705
• SMILES: n12c(nc(c2)c2ccc(C(F)(F)F)cc2)scc1C(=O)NCC(O)COC
• Canonical SMILES: COCC(CNC(=O)c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F)O
• InChI: InChI=1S/C17H16F3N3O3S/c1-26-8-12(24)6-21-15(25)14-9-27-16-22-13(7-23(14)16)10-2-4-11(5-3-10)17(18,19)20/h2-5,7,9,12,24H,6,8H2,1H3,(H,21,25)
• InChIKey: MPVBTHOBMYLKIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxy-3-methoxypropyl)-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: N-(2-hydroxy-3-methoxypropyl)-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: N-(2-hydroxy-3-methoxypropyl)-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.035879
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0195503
• LogD (pH = 7.4): 2.0211613
• Log P: 2.021182
• Molar Refractivity: 105.1089 cm^3
• Polarizability: 35.62946 Å^3
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.75
• LOG S: -5.6
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 5