3-{[1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase ID: 827422
• Molecular Formular: C19H20N4O2S
• Molecular Mass: 368.4527
• Monoisotopic Mass: 368.1306969
• SMILES: c12nc(CC(=O)N3CC(Cc4cc(C(=O)N)ccc4)CC3)cn1ccs2
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)N)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C19H20N4O2S/c20-18(25)15-3-1-2-13(9-15)8-14-4-5-22(11-14)17(24)10-16-12-23-6-7-26-19(23)21-16/h1-3,6-7,9,12,14H,4-5,8,10-11H2,(H2,20,25)
• InChIKey: LKWYVHFEGJQGCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 3-{[1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)pyrrolidin-3-yl]methyl}benzamide
• Synonyms: 3-{[1-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)pyrrolidin-3-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.491277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6434826
• LogD (pH = 7.4): 1.6568687
• Log P: 1.6570421
• Molar Refractivity: 111.8506 cm^3
• Polarizability: 37.793728 Å^3
• Polar Surface Area: 80.7 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: 2.5
• LOG S: -4.02
• Polar Surface Area: 80.7 Å^2
• Rotatable Bonds: 5