methyl 3-{[2-(1H-1,3-benzodiazol-1-yl)acetamido]methyl}-5-(2-chlorobenzamido)benzoate

• ChemBase ID: 392574
• Molecular Formular: C25H21ClN4O4
• Molecular Mass: 476.91164
• Monoisotopic Mass: 476.12513285
• SMILES: n1(cnc2c1cccc2)CC(=O)NCc1cc(C(=O)OC)cc(NC(=O)c2c(Cl)cccc2)c1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)Cn2cnc3c2cccc3)cc(c1)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C25H21ClN4O4/c1-34-25(33)17-10-16(11-18(12-17)29-24(32)19-6-2-3-7-20(19)26)13-27-23(31)14-30-15-28-21-8-4-5-9-22(21)30/h2-12,15H,13-14H2,1H3,(H,27,31)(H,29,32)
• InChIKey: PUKFGKOCKGMRLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[2-(1H-1,3-benzodiazol-1-yl)acetamido]methyl}-5-(2-chlorobenzamido)benzoate
• IUPAC Traditional name: methyl 3-{[2-(1,3-benzodiazol-1-yl)acetamido]methyl}-5-(2-chlorobenzamido)benzoate
• Synonyms: methyl 3-{[(1H-benzimidazol-1-ylacetyl)amino]methyl}-5-[(2-chlorobenzoyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.059388
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5263674
• LogD (pH = 7.4): 3.796353
• Log P: 3.8017764
• Molar Refractivity: 129.6449 cm^3
• Polarizability: 49.880894 Å^3
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.09
• LOG S: -6.6
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 7