3-(2,5-dimethoxyphenyl)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}pyrrolidine

• ChemBase ID: 733464
• Molecular Formular: C18H19N3O3S
• Molecular Mass: 357.42676
• Monoisotopic Mass: 357.11471248
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)c1cn2c(n1)scc2)OC
• InChI: InChI=1S/C18H19N3O3S/c1-23-13-3-4-16(24-2)14(9-13)12-5-6-20(10-12)17(22)15-11-21-7-8-25-18(21)19-15/h3-4,7-9,11-12H,5-6,10H2,1-2H3
• InChIKey: WWRUOGZGIIZTSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethoxyphenyl)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}pyrrolidine
• IUPAC Traditional name: 3-(2,5-dimethoxyphenyl)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}pyrrolidine
• Synonyms: 6-{[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]carbonyl}imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0662935
• LogD (pH = 7.4): 2.0663247
• Log P: 2.0663252
• Molar Refractivity: 107.0462 cm^3
• Polarizability: 36.12349 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.83
• LOG S: -4.22
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 4