methyl 3-{[(3,5-dimethoxyphenyl)formamido]methyl}-5-(2-phenylacetamido)benzoate

• ChemBase ID: 335687
• Molecular Formular: C26H26N2O6
• Molecular Mass: 462.49444
• Monoisotopic Mass: 462.17908656
• SMILES: C(=O)(c1cc(cc(c1)OC)OC)NCc1cc(C(=O)OC)cc(NC(=O)Cc2ccccc2)c1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCc1cc(NC(=O)Cc2ccccc2)cc(c1)C(=O)OC
• InChI: InChI=1S/C26H26N2O6/c1-32-22-13-19(14-23(15-22)33-2)25(30)27-16-18-9-20(26(31)34-3)12-21(10-18)28-24(29)11-17-7-5-4-6-8-17/h4-10,12-15H,11,16H2,1-3H3,(H,27,30)(H,28,29)
• InChIKey: PWLGKARIVALHLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[(3,5-dimethoxyphenyl)formamido]methyl}-5-(2-phenylacetamido)benzoate
• IUPAC Traditional name: methyl 3-{[(3,5-dimethoxyphenyl)formamido]methyl}-5-(2-phenylacetamido)benzoate
• Synonyms: methyl 3-{[(3,5-dimethoxybenzoyl)amino]methyl}-5-[(phenylacetyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.406336
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.53222
• LogD (pH = 7.4): 3.5322194
• Log P: 3.53222
• Molar Refractivity: 129.1823 cm^3
• Polarizability: 48.53493 Å^3
• Polar Surface Area: 102.96 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.04
• LOG S: -6.74
• Polar Surface Area: 102.96 Å^2
• Rotatable Bonds: 7