N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase ID: 725284
• Molecular Formular: C17H19N3O2S
• Molecular Mass: 329.41666
• Monoisotopic Mass: 329.11979786
• SMILES: c12nc(cn1CCS2)CNC(=O)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C17H19N3O2S/c1-12(2)11-22-15-5-3-4-13(8-15)16(21)18-9-14-10-20-6-7-23-17(20)19-14/h3-5,8,10H,1,6-7,9,11H2,2H3,(H,18,21)
• InChIKey: DDHLYMFQWYQBHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC Traditional name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• Synonyms: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.403215
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6148715
• LogD (pH = 7.4): 2.6563528
• Log P: 2.65691
• Molar Refractivity: 92.3493 cm^3
• Polarizability: 35.150257 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.68
• LOG S: -3.89
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6