methyl 3-[(2,2-diphenylacetamido)methyl]-5-(pyrazine-2-amido)benzoate

• ChemBase ID: 541943
• Molecular Formular: C28H24N4O4
• Molecular Mass: 480.51456
• Monoisotopic Mass: 480.17975527
• SMILES: C(=O)(c1nccnc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)C(c1ccccc1)c1ccccc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)C(c2ccccc2)c2ccccc2)cc(c1)NC(=O)c1nccnc1
• InChI: InChI=1S/C28H24N4O4/c1-36-28(35)22-14-19(15-23(16-22)32-26(33)24-18-29-12-13-30-24)17-31-27(34)25(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-16,18,25H,17H2,1H3,(H,31,34)(H,32,33)
• InChIKey: FFMXXSLHXUGJAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2,2-diphenylacetamido)methyl]-5-(pyrazine-2-amido)benzoate
• IUPAC Traditional name: methyl 3-[(2,2-diphenylacetamido)methyl]-5-(pyrazine-2-amido)benzoate
• Synonyms: methyl 3-{[(diphenylacetyl)amino]methyl}-5-[(2-pyrazinylcarbonyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.48244
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4748538
• LogD (pH = 7.4): 3.474517
• Log P: 3.4748583
• Molar Refractivity: 136.2396 cm^3
• Polarizability: 51.484783 Å^3
• Polar Surface Area: 110.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.9
• LOG S: -6.42
• Polar Surface Area: 110.28 Å^2
• Rotatable Bonds: 8