2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 611028
• Molecular Formular: C18H21N3O2S
• Molecular Mass: 343.44324
• Monoisotopic Mass: 343.13544793
• SMILES: N1(C(=O)Cc2n3c(=NCC3)sc2)C(c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)Cc1csc2=NCCn12
• InChI: InChI=1S/C18H21N3O2S/c1-23-16-7-3-2-5-14(16)15-6-4-9-21(15)17(22)11-13-12-24-18-19-8-10-20(13)18/h2-3,5,7,12,15H,4,6,8-11H2,1H3
• InChIKey: YFFGGLUHITXWMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone
• Synonyms: 3-{2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-5,6-dihydroimidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9905825
• LogD (pH = 7.4): 1.605159
• Log P: 1.6230015
• Molar Refractivity: 96.9681 cm^3
• Polarizability: 36.835186 Å^3
• Polar Surface Area: 45.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.78
• LOG S: -3.22
• Polar Surface Area: 45.14 Å^2
• Rotatable Bonds: 4