N-[1-(2,4-dimethylphenyl)ethyl]-3-acetamidobenzamide

• ChemBase ID: 322861
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: C(=O)(NC(c1c(cc(cc1)C)C)C)c1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(=O)NC(c1ccc(cc1C)C)C
• InChI: InChI=1S/C19H22N2O2/c1-12-8-9-18(13(2)10-12)14(3)20-19(23)16-6-5-7-17(11-16)21-15(4)22/h5-11,14H,1-4H3,(H,20,23)(H,21,22)
• InChIKey: RDKRKDMZSRHIKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,4-dimethylphenyl)ethyl]-3-acetamidobenzamide
• IUPAC Traditional name: N-[1-(2,4-dimethylphenyl)ethyl]-3-acetamidobenzamide
• Synonyms: 3-(acetylamino)-N-[1-(2,4-dimethylphenyl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9260435
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4531634
• LogD (pH = 7.4): 3.4531634
• Log P: 3.4531634
• Molar Refractivity: 94.0099 cm^3
• Polarizability: 34.84173 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.43
• LOG S: -4.39
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4