N-butyl-2-{1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-methylformamido}acetamide

• ChemBase ID: 392404
• Molecular Formular: C19H21FN4O2S
• Molecular Mass: 388.4590432
• Monoisotopic Mass: 388.13692515
• SMILES: n12c(C(=O)N(CC(=O)NCCCC)C)csc1nc(c2)c1ccc(cc1)F
• Canonical SMILES: CCCCNC(=O)CN(C(=O)c1csc2n1cc(n2)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H21FN4O2S/c1-3-4-9-21-17(25)11-23(2)18(26)16-12-27-19-22-15(10-24(16)19)13-5-7-14(20)8-6-13/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,21,25)
• InChIKey: DCWDNZPHVGFPRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-2-{1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-methylformamido}acetamide
• IUPAC Traditional name: N-butyl-2-{1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-methylformamido}acetamide
• Synonyms: N-[2-(butylamino)-2-oxoethyl]-6-(4-fluorophenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.07134
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4040365
• LogD (pH = 7.4): 2.4056175
• Log P: 2.4056377
• Molar Refractivity: 113.9194 cm^3
• Polarizability: 39.55063 Å^3
• Polar Surface Area: 66.71 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: 2.71
• LOG S: -4.35
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 7