N-[3-(3-acetamidobutanamido)phenyl]-3-methylbenzamide

• ChemBase ID: 494226
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: C(=O)(Nc1cc(NC(=O)CC(NC(=O)C)C)ccc1)c1cc(ccc1)C
• Canonical SMILES: CC(NC(=O)C)CC(=O)Nc1cccc(c1)NC(=O)c1cccc(c1)C
• InChI: InChI=1S/C20H23N3O3/c1-13-6-4-7-16(10-13)20(26)23-18-9-5-8-17(12-18)22-19(25)11-14(2)21-15(3)24/h4-10,12,14H,11H2,1-3H3,(H,21,24)(H,22,25)(H,23,26)
• InChIKey: XGSCXBAZJAOEEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-acetamidobutanamido)phenyl]-3-methylbenzamide
• IUPAC Traditional name: N-[3-(3-acetamidobutanamido)phenyl]-3-methylbenzamide
• Synonyms: N-(3-{[3-(acetylamino)butanoyl]amino}phenyl)-3-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.600303
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.3645668
• LogD (pH = 7.4): 2.3645666
• Log P: 2.3645668
• Molar Refractivity: 103.4174 cm^3
• Polarizability: 38.155865 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: 1.8
• LOG S: -3.32
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 6