methyl 3-[(2E)-3-phenylprop-2-enamido]-5-[(pyridin-4-ylformamido)methyl]benzoate

• ChemBase ID: 838953
• Molecular Formular: C24H21N3O4
• Molecular Mass: 415.44124
• Monoisotopic Mass: 415.15320617
• SMILES: c1(C(=O)OC)cc(NC(=O)/C=C/c2ccccc2)cc(c1)CNC(=O)c1ccncc1
• Canonical SMILES: COC(=O)c1cc(NC(=O)/C=C/c2ccccc2)cc(c1)CNC(=O)c1ccncc1
• InChI: InChI=1S/C24H21N3O4/c1-31-24(30)20-13-18(16-26-23(29)19-9-11-25-12-10-19)14-21(15-20)27-22(28)8-7-17-5-3-2-4-6-17/h2-15H,16H2,1H3,(H,26,29)(H,27,28)/b8-7+
• InChIKey: ANQKKRXIFQGOCT-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2E)-3-phenylprop-2-enamido]-5-[(pyridin-4-ylformamido)methyl]benzoate
• IUPAC Traditional name: methyl 3-[(2E)-3-phenylprop-2-enamido]-5-[(pyridin-4-ylformamido)methyl]benzoate
• Synonyms: methyl 3-[(isonicotinoylamino)methyl]-5-{[(2E)-3-phenyl-2-propenoyl]amino}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.757862
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.151881
• LogD (pH = 7.4): 3.1549428
• Log P: 3.154982
• Molar Refractivity: 119.7933 cm^3
• Polarizability: 44.261616 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: 4.03
• LOG S: -6.25
• Polar Surface Area: 97.39 Å^2
• Rotatable Bonds: 7