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

• ChemBase ID: 530231
• Molecular Formular: C22H21N5O4
• Molecular Mass: 419.43324
• Monoisotopic Mass: 419.15935418
• SMILES: n1cnn(CC(=O)NCc2cc(C(=O)OC)cc(NC(=O)/C=C/c3ccccc3)c2)c1
• Canonical SMILES: COC(=O)c1cc(NC(=O)/C=C/c2ccccc2)cc(c1)CNC(=O)Cn1ncnc1
• InChI: InChI=1S/C22H21N5O4/c1-31-22(30)18-9-17(12-24-21(29)13-27-15-23-14-25-27)10-19(11-18)26-20(28)8-7-16-5-3-2-4-6-16/h2-11,14-15H,12-13H2,1H3,(H,24,29)(H,26,28)/b8-7+
• InChIKey: SNHCVCHIKOLVLR-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.850093
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9341908
• LogD (pH = 7.4): 1.9343927
• Log P: 1.9343954
• Molar Refractivity: 128.8561 cm^3
• Polarizability: 43.170513 Å^3
• Polar Surface Area: 115.21 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.48
• LOG S: -4.95
• Polar Surface Area: 115.21 Å^2
• Rotatable Bonds: 8