N-ethyl-6-(3-fluorophenyl)-N-(4-hydroxybutyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase ID: 791663
• Molecular Formular: C18H20FN3O2S
• Molecular Mass: 361.4337032
• Monoisotopic Mass: 361.12602612
• SMILES: n12c(C(=O)N(CC)CCCCO)csc1nc(c2)c1cc(F)ccc1
• Canonical SMILES: OCCCCN(C(=O)c1csc2n1cc(n2)c1cccc(c1)F)CC
• InChI: InChI=1S/C18H20FN3O2S/c1-2-21(8-3-4-9-23)17(24)16-12-25-18-20-15(11-22(16)18)13-6-5-7-14(19)10-13/h5-7,10-12,23H,2-4,8-9H2,1H3
• InChIKey: GMEHXFYIAAEPIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-6-(3-fluorophenyl)-N-(4-hydroxybutyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: N-ethyl-6-(3-fluorophenyl)-N-(4-hydroxybutyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: N-ethyl-6-(3-fluorophenyl)-N-(4-hydroxybutyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.972544
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4294817
• LogD (pH = 7.4): 2.4310305
• Log P: 2.4310503
• Molar Refractivity: 107.7932 cm^3
• Polarizability: 37.1112 Å^3
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.76
• LOG S: -4.19
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 7