methyl 3-cyclohexaneamido-5-({[2-(methylsulfanyl)-1,3-thiazol-4-yl]formamido}methyl)benzoate

• ChemBase ID: 571117
• Molecular Formular: C21H25N3O4S2
• Molecular Mass: 447.5709
• Monoisotopic Mass: 447.1286483
• SMILES: c1(nc(sc1)SC)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)C2CCCCC2)c1
• Canonical SMILES: CSc1scc(n1)C(=O)NCc1cc(NC(=O)C2CCCCC2)cc(c1)C(=O)OC
• InChI: InChI=1S/C21H25N3O4S2/c1-28-20(27)15-8-13(11-22-19(26)17-12-30-21(24-17)29-2)9-16(10-15)23-18(25)14-6-4-3-5-7-14/h8-10,12,14H,3-7,11H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: BZRUFGQFOULNSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-cyclohexaneamido-5-({[2-(methylsulfanyl)-1,3-thiazol-4-yl]formamido}methyl)benzoate
• IUPAC Traditional name: methyl 3-cyclohexaneamido-5-({[2-(methylsulfanyl)-1,3-thiazol-4-yl]formamido}methyl)benzoate
• Synonyms: methyl 3-[(cyclohexylcarbonyl)amino]-5-[({[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}amino)methyl]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.456977
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.483835
• LogD (pH = 7.4): 4.4838347
• Log P: 4.483835
• Molar Refractivity: 119.8048 cm^3
• Polarizability: 45.143513 Å^3
• Polar Surface Area: 97.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.72
• LOG S: -7.22
• Polar Surface Area: 97.39 Å^2
• Rotatable Bonds: 6