N-[2-(2,5-dimethylphenyl)ethyl]-3-propanamidobenzamide

• ChemBase ID: 530617
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: C(=O)(c1cc(NC(=O)CC)ccc1)NCCc1c(ccc(c1)C)C
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)NCCc1cc(C)ccc1C
• InChI: InChI=1S/C20H24N2O2/c1-4-19(23)22-18-7-5-6-17(13-18)20(24)21-11-10-16-12-14(2)8-9-15(16)3/h5-9,12-13H,4,10-11H2,1-3H3,(H,21,24)(H,22,23)
• InChIKey: AAABBHIGFCGUEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,5-dimethylphenyl)ethyl]-3-propanamidobenzamide
• IUPAC Traditional name: N-[2-(2,5-dimethylphenyl)ethyl]-3-propanamidobenzamide
• Synonyms: N-[2-(2,5-dimethylphenyl)ethyl]-3-(propionylamino)benzamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.783421
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.0257854
• LogD (pH = 7.4): 4.0257854
• Log P: 4.0257854
• Molar Refractivity: 98.973 cm^3
• Polarizability: 36.687046 Å^3
• Polar Surface Area: 58.2 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 2
• H Donor: 2
• Log P: 3.75
• LOG S: -4.77
• Polar Surface Area: 58.2 Å^2