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

• ChemBase ID: 333824
• Molecular Formular: C22H23N3O2S
• Molecular Mass: 393.50192
• Monoisotopic Mass: 393.15109799
• SMILES: c12nc(cn1CCS2)CNC(=O)CC(c1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C22H23N3O2S/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/h2-10,15,20H,11-14H2,1H3,(H,23,26)
• InChIKey: OEYGTPKTRKZFOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.20151
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4857957
• LogD (pH = 7.4): 3.5272985
• Log P: 3.5278559
• Molar Refractivity: 112.2006 cm^3
• Polarizability: 43.35618 Å^3
• Polar Surface Area: 56.15 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: 2.88
• LOG S: -5.89
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6