N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-3-methyl-3-phenylbutanamide

• ChemBase ID: 580696
• Molecular Formular: C17H21N3OS
• Molecular Mass: 315.43314
• Monoisotopic Mass: 315.14053331
• SMILES: c12=NCCn1c(cs2)CNC(=O)CC(c1ccccc1)(C)C
• Canonical SMILES: O=C(CC(c1ccccc1)(C)C)NCc1csc2=NCCn12
• InChI: InChI=1S/C17H21N3OS/c1-17(2,13-6-4-3-5-7-13)10-15(21)19-11-14-12-22-16-18-8-9-20(14)16/h3-7,12H,8-11H2,1-2H3,(H,19,21)
• InChIKey: LUMLTYUMQHLOLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-3-methyl-3-phenylbutanamide
• IUPAC Traditional name: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-3-methyl-3-phenylbutanamide
• Synonyms: N-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)-3-methyl-3-phenylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.613608
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5709497
• LogD (pH = 7.4): 2.1091282
• Log P: 2.1230671
• Molar Refractivity: 92.0217 cm^3
• Polarizability: 35.045128 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.88
• LOG S: -3.11
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 5