3-(3-chlorophenyl)-N-(2-acetamidoethyl)-3-phenylpropanamide

• ChemBase ID: 413205
• Molecular Formular: C19H21ClN2O2
• Molecular Mass: 344.83524
• Monoisotopic Mass: 344.1291556
• SMILES: C(c1cc(Cl)ccc1)(CC(=O)NCCNC(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)NCCNC(=O)CC(c1cccc(c1)Cl)c1ccccc1
• InChI: InChI=1S/C19H21ClN2O2/c1-14(23)21-10-11-22-19(24)13-18(15-6-3-2-4-7-15)16-8-5-9-17(20)12-16/h2-9,12,18H,10-11,13H2,1H3,(H,21,23)(H,22,24)
• InChIKey: VNYZPIKSJZLYCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorophenyl)-N-(2-acetamidoethyl)-3-phenylpropanamide
• IUPAC Traditional name: 3-(3-chlorophenyl)-N-(2-acetamidoethyl)-3-phenylpropanamide
• Synonyms: N-[2-(acetylamino)ethyl]-3-(3-chlorophenyl)-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.877542
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5190268
• LogD (pH = 7.4): 2.5190268
• Log P: 2.5190268
• Molar Refractivity: 95.5275 cm^3
• Polarizability: 37.0884 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.81
• LOG S: -4.32
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 7