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

• ChemBase ID: 581066
• Molecular Formular: C24H25N5O4
• Molecular Mass: 447.4864
• Monoisotopic Mass: 447.19065431
• SMILES: n1(nc(nc1C)C)CC(=O)NCc1cc(C(=O)OC)cc(NC(=O)/C=C/c2ccccc2)c1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)Cn2nc(nc2C)C)cc(c1)NC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C24H25N5O4/c1-16-26-17(2)29(28-16)15-23(31)25-14-19-11-20(24(32)33-3)13-21(12-19)27-22(30)10-9-18-7-5-4-6-8-18/h4-13H,14-15H2,1-3H3,(H,25,31)(H,27,30)/b10-9+
• InChIKey: PWBRXMFYVLANJX-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.890915
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9084067
• LogD (pH = 7.4): 2.9092035
• Log P: 2.9092138
• Molar Refractivity: 137.9212 cm^3
• Polarizability: 46.687984 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: 2.96
• LOG S: -6.23
• Polar Surface Area: 115.21 Å^2
• Rotatable Bonds: 8