methyl 3-(2-phenylacetamido)-5-[(1,3-thiazol-5-ylformamido)methyl]benzoate

• ChemBase ID: 498244
• Molecular Formular: C21H19N3O4S
• Molecular Mass: 409.45826
• Monoisotopic Mass: 409.1096271
• SMILES: c1(C(=O)NCc2cc(C(=O)OC)cc(NC(=O)Cc3ccccc3)c2)scnc1
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)c1scnc1)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C21H19N3O4S/c1-28-21(27)16-7-15(11-23-20(26)18-12-22-13-29-18)8-17(10-16)24-19(25)9-14-5-3-2-4-6-14/h2-8,10,12-13H,9,11H2,1H3,(H,23,26)(H,24,25)
• InChIKey: LXVBPVJJURDXQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-phenylacetamido)-5-[(1,3-thiazol-5-ylformamido)methyl]benzoate
• IUPAC Traditional name: methyl 3-(2-phenylacetamido)-5-[(1,3-thiazol-5-ylformamido)methyl]benzoate
• Synonyms: methyl 3-[(phenylacetyl)amino]-5-{[(1,3-thiazol-5-ylcarbonyl)amino]methyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.505491
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.63879
• LogD (pH = 7.4): 2.6387916
• Log P: 2.6387947
• Molar Refractivity: 111.2484 cm^3
• Polarizability: 41.323654 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: 2.91
• LOG S: -6.01
• Polar Surface Area: 97.39 Å^2
• Rotatable Bonds: 7