2-(2-methoxyphenyl)-1-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}pyrrolidine

• ChemBase ID: 492310
• Molecular Formular: C23H21N3O2S
• Molecular Mass: 403.49674
• Monoisotopic Mass: 403.13544793
• SMILES: c1(n2c(nc(c2)c2ccccc2)sc1)C(=O)N1C(c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)c1csc2n1cc(n2)c1ccccc1
• InChI: InChI=1S/C23H21N3O2S/c1-28-21-12-6-5-10-17(21)19-11-7-13-25(19)22(27)20-15-29-23-24-18(14-26(20)23)16-8-3-2-4-9-16/h2-6,8-10,12,14-15,19H,7,11,13H2,1H3
• InChIKey: COEZFKPEBQMSEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 4.5
• LOG S: -6.27

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.075099
• LogD (pH = 7.4): 4.0766664
• Log P: 4.0766864
• Molar Refractivity: 125.3129 cm^3
• Polarizability: 44.50991 Å^3
• Polar Surface Area: 46.84 Å^2