methyl 3-[(2-phenoxyacetamido)methyl]-5-[2-(1H-pyrazol-1-yl)acetamido]benzoate

• ChemBase ID: 318609
• Molecular Formular: C22H22N4O5
• Molecular Mass: 422.43388
• Monoisotopic Mass: 422.15901982
• SMILES: n1(nccc1)CC(=O)Nc1cc(C(=O)OC)cc(c1)CNC(=O)COc1ccccc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)COc2ccccc2)cc(c1)NC(=O)Cn1cccn1
• InChI: InChI=1S/C22H22N4O5/c1-30-22(29)17-10-16(13-23-21(28)15-31-19-6-3-2-4-7-19)11-18(12-17)25-20(27)14-26-9-5-8-24-26/h2-12H,13-15H2,1H3,(H,23,28)(H,25,27)
• InChIKey: XNRVDKOTDNSTMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2-phenoxyacetamido)methyl]-5-[2-(1H-pyrazol-1-yl)acetamido]benzoate
• IUPAC Traditional name: methyl 3-[(2-phenoxyacetamido)methyl]-5-[2-(pyrazol-1-yl)acetamido]benzoate
• Synonyms: methyl 3-{[(phenoxyacetyl)amino]methyl}-5-[(1H-pyrazol-1-ylacetyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.776459
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7782743
• LogD (pH = 7.4): 1.7783835
• Log P: 1.7783867
• Molar Refractivity: 125.2279 cm^3
• Polarizability: 43.07185 Å^3
• Polar Surface Area: 111.55 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.19
• LOG S: -4.76
• Polar Surface Area: 111.55 Å^2
• Rotatable Bonds: 9