N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetamide

• ChemBase ID: 773287
• Molecular Formular: C18H19FN4O2S
• Molecular Mass: 374.4324632
• Monoisotopic Mass: 374.12127509
• SMILES: c12=NCCn1c(CC(=O)NC1CC(=O)N(C1)Cc1cc(F)ccc1)cs2
• Canonical SMILES: O=C(Cc1csc2=NCCn12)NC1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H19FN4O2S/c19-13-3-1-2-12(6-13)9-22-10-14(7-17(22)25)21-16(24)8-15-11-26-18-20-4-5-23(15)18/h1-3,6,11,14H,4-5,7-10H2,(H,21,24)
• InChIKey: ZKGDILJLMHTLCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetamide
• IUPAC Traditional name: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetamide
• Synonyms: 2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-N-[1-(3-fluorobenzyl)-5-oxopyrrolidin-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.606065
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1547422
• LogD (pH = 7.4): 0.45993376
• Log P: 0.47778177
• Molar Refractivity: 98.7142 cm^3
• Polarizability: 37.08923 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.04
• LOG S: -3.28
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 5