methyl 3-({[1-(4-chlorophenyl)cyclobutyl]formamido}methyl)-5-[2-(thiophen-3-yl)acetamido]benzoate

• ChemBase ID: 377278
• Molecular Formular: C26H25ClN2O4S
• Molecular Mass: 497.0057
• Monoisotopic Mass: 496.12235597
• SMILES: C1(C(=O)NCc2cc(C(=O)OC)cc(NC(=O)Cc3cscc3)c2)(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)C2(CCC2)c2ccc(cc2)Cl)cc(c1)NC(=O)Cc1ccsc1
• InChI: InChI=1S/C26H25ClN2O4S/c1-33-24(31)19-11-18(12-22(14-19)29-23(30)13-17-7-10-34-16-17)15-28-25(32)26(8-2-9-26)20-3-5-21(27)6-4-20/h3-7,10-12,14,16H,2,8-9,13,15H2,1H3,(H,28,32)(H,29,30)
• InChIKey: AMIRYHHSROULPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-({[1-(4-chlorophenyl)cyclobutyl]formamido}methyl)-5-[2-(thiophen-3-yl)acetamido]benzoate
• IUPAC Traditional name: methyl 3-({[1-(4-chlorophenyl)cyclobutyl]formamido}methyl)-5-[2-(thiophen-3-yl)acetamido]benzoate
• Synonyms: methyl 3-[({[1-(4-chlorophenyl)cyclobutyl]carbonyl}amino)methyl]-5-[(3-thienylacetyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.438908
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.292058
• LogD (pH = 7.4): 5.2920575
• Log P: 5.292058
• Molar Refractivity: 134.0922 cm^3
• Polarizability: 50.882484 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.51
• LOG S: -7.89
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 8