N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(4-methoxyphenyl)-3-phenylpropanamide

• ChemBase ID: 520469
• Molecular Formular: C22H21N3O2S
• Molecular Mass: 391.48604
• Monoisotopic Mass: 391.13544793
• SMILES: c12nc(cn1ccs2)CNC(=O)CC(c1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)NCc1cn2c(n1)scc2
• InChI: InChI=1S/C22H21N3O2S/c1-27-19-9-7-17(8-10-19)20(16-5-3-2-4-6-16)13-21(26)23-14-18-15-25-11-12-28-22(25)24-18/h2-12,15,20H,13-14H2,1H3,(H,23,26)
• InChIKey: SQNUZPOGWAMSOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(4-methoxyphenyl)-3-phenylpropanamide
• IUPAC Traditional name: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(4-methoxyphenyl)-3-phenylpropanamide
• Synonyms: N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-(4-methoxyphenyl)-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.131262
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3514874
• LogD (pH = 7.4): 3.3612716
• Log P: 3.361398
• Molar Refractivity: 121.3371 cm^3
• Polarizability: 42.242516 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.23
• LOG S: -5.69
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6