methyl 3-cyclohexaneamido-5-({imidazo[2,1-b][1,3]thiazol-6-ylformamido}methyl)benzoate

• ChemBase ID: 671424
• Molecular Formular: C22H24N4O4S
• Molecular Mass: 440.51536
• Monoisotopic Mass: 440.15182627
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)C2CCCCC2)c1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2nc3n(c2)ccs3)cc(c1)NC(=O)C1CCCCC1
• InChI: InChI=1S/C22H24N4O4S/c1-30-21(29)16-9-14(10-17(11-16)24-19(27)15-5-3-2-4-6-15)12-23-20(28)18-13-26-7-8-31-22(26)25-18/h7-11,13,15H,2-6,12H2,1H3,(H,23,28)(H,24,27)
• InChIKey: LCUIHDLIZMFDIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-cyclohexaneamido-5-({imidazo[2,1-b][1,3]thiazol-6-ylformamido}methyl)benzoate
• IUPAC Traditional name: methyl 3-cyclohexaneamido-5-({imidazo[2,1-b][1,3]thiazol-6-ylformamido}methyl)benzoate
• Synonyms: methyl 3-[(cyclohexylcarbonyl)amino]-5-{[(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)amino]methyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.458762
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.332548
• LogD (pH = 7.4): 3.3325794
• Log P: 3.33258
• Molar Refractivity: 129.8186 cm^3
• Polarizability: 44.09955 Å^3
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.19
• LOG S: -6.9
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 6