methyl 3-(2-chlorobenzamido)-5-{[(2E)-3-(1H-imidazol-4-yl)prop-2-enamido]methyl}benzoate

• ChemBase ID: 633085
• Molecular Formular: C22H19ClN4O4
• Molecular Mass: 438.86366
• Monoisotopic Mass: 438.10948279
• SMILES: C(=O)(c1c(Cl)cccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)/C=C/c1nc[nH]c1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)/C=C/c2nc[nH]c2)cc(c1)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C22H19ClN4O4/c1-31-22(30)15-8-14(11-25-20(28)7-6-16-12-24-13-26-16)9-17(10-15)27-21(29)18-4-2-3-5-19(18)23/h2-10,12-13H,11H2,1H3,(H,24,26)(H,25,28)(H,27,29)/b7-6+
• InChIKey: FUPMOHSZTITPRK-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-chlorobenzamido)-5-{[(2E)-3-(1H-imidazol-4-yl)prop-2-enamido]methyl}benzoate
• IUPAC Traditional name: methyl 3-(2-chlorobenzamido)-5-{[(2E)-3-(1H-imidazol-4-yl)prop-2-enamido]methyl}benzoate
• Synonyms: methyl 3-[(2-chlorobenzoyl)amino]-5-({[(2E)-3-(1H-imidazol-4-yl)-2-propenoyl]amino}methyl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.049387
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5255845
• LogD (pH = 7.4): 3.07261
• Log P: 3.0918903
• Molar Refractivity: 119.2627 cm^3
• Polarizability: 44.09816 Å^3
• Polar Surface Area: 113.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.29
• LOG S: -6.15
• Polar Surface Area: 113.18 Å^2
• Rotatable Bonds: 7