N-(2-ethoxyphenyl)-N'-[(4-methylphenyl)(pyridin-4-yl)methyl]propanediamide

• ChemBase ID: 523692
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: C(=O)(NC(c1ccc(cc1)C)c1ccncc1)CC(=O)Nc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)NC(c1ccc(cc1)C)c1ccncc1
• InChI: InChI=1S/C24H25N3O3/c1-3-30-21-7-5-4-6-20(21)26-22(28)16-23(29)27-24(19-12-14-25-15-13-19)18-10-8-17(2)9-11-18/h4-15,24H,3,16H2,1-2H3,(H,26,28)(H,27,29)
• InChIKey: QJKDYDLNJONHDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethoxyphenyl)-N'-[(4-methylphenyl)(pyridin-4-yl)methyl]propanediamide
• IUPAC Traditional name: N-(2-ethoxyphenyl)-N'-[(4-methylphenyl)(pyridin-4-yl)methyl]propanediamide
• Synonyms: N-(2-ethoxyphenyl)-N'-[(4-methylphenyl)(pyridin-4-yl)methyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.082303
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4172323
• LogD (pH = 7.4): 3.521946
• Log P: 3.5235171
• Molar Refractivity: 116.9755 cm^3
• Polarizability: 44.505245 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.46
• LOG S: -2.94
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 8