methyl 3-{[2-(5-phenyl-4H-1,2,4-triazol-3-yl)acetamido]methyl}-5-[(2E)-3-phenylprop-2-enamido]benzoate

• ChemBase ID: 562326
• Molecular Formular: C28H25N5O4
• Molecular Mass: 495.5292
• Monoisotopic Mass: 495.19065431
• SMILES: [nH]1c(nnc1CC(=O)NCc1cc(C(=O)OC)cc(NC(=O)/C=C/c2ccccc2)c1)c1ccccc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)Cc2nnc([nH]2)c2ccccc2)cc(c1)NC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C28H25N5O4/c1-37-28(36)22-14-20(15-23(16-22)30-25(34)13-12-19-8-4-2-5-9-19)18-29-26(35)17-24-31-27(33-32-24)21-10-6-3-7-11-21/h2-16H,17-18H2,1H3,(H,29,35)(H,30,34)(H,31,32,33)/b13-12+
• InChIKey: WDSIZQCMKPTJEP-OUKQBFOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[2-(5-phenyl-4H-1,2,4-triazol-3-yl)acetamido]methyl}-5-[(2E)-3-phenylprop-2-enamido]benzoate
• IUPAC Traditional name: methyl 3-{[2-(5-phenyl-4H-1,2,4-triazol-3-yl)acetamido]methyl}-5-[(2E)-3-phenylprop-2-enamido]benzoate
• Synonyms: methyl 3-{[(2E)-3-phenyl-2-propenoyl]amino}-5-({[(5-phenyl-4H-1,2,4-triazol-3-yl)acetyl]amino}methyl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.353069
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.6755238
• LogD (pH = 7.4): 3.6362233
• Log P: 3.6762135
• Molar Refractivity: 153.7514 cm^3
• Polarizability: 53.418785 Å^3
• Polar Surface Area: 126.07 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 3.08
• LOG S: -7.76
• Polar Surface Area: 126.07 Å^2
• Rotatable Bonds: 9