N-(2,6-dimethylphenyl)-2-(3-acetamidopropanamido)benzamide

• ChemBase ID: 561259
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: C(=O)(Nc1c(cccc1C)C)c1c(NC(=O)CCNC(=O)C)cccc1
• Canonical SMILES: CC(=O)NCCC(=O)Nc1ccccc1C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C20H23N3O3/c1-13-7-6-8-14(2)19(13)23-20(26)16-9-4-5-10-17(16)22-18(25)11-12-21-15(3)24/h4-10H,11-12H2,1-3H3,(H,21,24)(H,22,25)(H,23,26)
• InChIKey: POLSXVLROYPITH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-dimethylphenyl)-2-(3-acetamidopropanamido)benzamide
• IUPAC Traditional name: N-(2,6-dimethylphenyl)-2-(3-acetamidopropanamido)benzamide
• Synonyms: 2-{[3-(acetylamino)propanoyl]amino}-N-(2,6-dimethylphenyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.536912
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.4614131
• LogD (pH = 7.4): 2.4614103
• Log P: 2.4614134
• Molar Refractivity: 104.0398 cm^3
• Polarizability: 38.082115 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.29
• LOG S: -2.88
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 6