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

• ChemBase ID: 330081
• Molecular Formular: C27H28N2O6
• Molecular Mass: 476.52102
• Monoisotopic Mass: 476.19473663
• SMILES: c1(C(=O)OC)cc(NC(=O)Cc2ccccc2)cc(c1)CNC(=O)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)CC(=O)NCc1cc(NC(=O)Cc2ccccc2)cc(c1)C(=O)OC)OC
• InChI: InChI=1S/C27H28N2O6/c1-33-23-9-10-24(34-2)20(15-23)16-25(30)28-17-19-11-21(27(32)35-3)14-22(12-19)29-26(31)13-18-7-5-4-6-8-18/h4-12,14-15H,13,16-17H2,1-3H3,(H,28,30)(H,29,31)
• InChIKey: QOVABLJBWNOLHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.476345
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5123854
• LogD (pH = 7.4): 3.512385
• Log P: 3.5123854
• Molar Refractivity: 133.2337 cm^3
• Polarizability: 50.58428 Å^3
• Polar Surface Area: 102.96 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.26
• LOG S: -6.22
• Polar Surface Area: 102.96 Å^2
• Rotatable Bonds: 8