2-acetamido-N-[3-(2-phenylacetamido)phenyl]pentanamide

• ChemBase ID: 581347
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: C(=O)(Nc1cc(NC(=O)Cc2ccccc2)ccc1)C(NC(=O)C)CCC
• Canonical SMILES: CCCC(C(=O)Nc1cccc(c1)NC(=O)Cc1ccccc1)NC(=O)C
• InChI: InChI=1S/C21H25N3O3/c1-3-8-19(22-15(2)25)21(27)24-18-12-7-11-17(14-18)23-20(26)13-16-9-5-4-6-10-16/h4-7,9-12,14,19H,3,8,13H2,1-2H3,(H,22,25)(H,23,26)(H,24,27)
• InChIKey: ZGIPTOJYORXRDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-N-[3-(2-phenylacetamido)phenyl]pentanamide
• IUPAC Traditional name: 2-acetamido-N-[3-(2-phenylacetamido)phenyl]pentanamide
• Synonyms: 2-(acetylamino)-N-{3-[(phenylacetyl)amino]phenyl}pentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.466078
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.7135785
• LogD (pH = 7.4): 2.7135751
• Log P: 2.7135785
• Molar Refractivity: 106.9283 cm^3
• Polarizability: 40.095642 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.13
• LOG S: -3.7
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 8