N-(2,5-dimethylphenyl)-N'-(2-phenoxyethyl)propanediamide

• ChemBase ID: 638181
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: C(=O)(Nc1c(ccc(c1)C)C)CC(=O)NCCOc1ccccc1
• Canonical SMILES: O=C(CC(=O)Nc1cc(C)ccc1C)NCCOc1ccccc1
• InChI: InChI=1S/C19H22N2O3/c1-14-8-9-15(2)17(12-14)21-19(23)13-18(22)20-10-11-24-16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: NYOXVWBJMXMNGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-dimethylphenyl)-N'-(2-phenoxyethyl)propanediamide
• IUPAC Traditional name: N-(2,5-dimethylphenyl)-N'-(2-phenoxyethyl)propanediamide
• Synonyms: N-(2,5-dimethylphenyl)-N'-(2-phenoxyethyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.182496
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1908104
• LogD (pH = 7.4): 3.1908097
• Log P: 3.1908104
• Molar Refractivity: 94.6186 cm^3
• Polarizability: 35.74084 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.79
• LOG S: -3.96
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7