N'-(2-ethoxyphenyl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}propanediamide

• ChemBase ID: 861326
• Molecular Formular: C20H21F3N2O3
• Molecular Mass: 394.3875496
• Monoisotopic Mass: 394.1504272
• SMILES: C(c1cc(CCNC(=O)CC(=O)Nc2c(OCC)cccc2)ccc1)(F)(F)F
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H21F3N2O3/c1-2-28-17-9-4-3-8-16(17)25-19(27)13-18(26)24-11-10-14-6-5-7-15(12-14)20(21,22)23/h3-9,12H,2,10-11,13H2,1H3,(H,24,26)(H,25,27)
• InChIKey: UBDNSWKKQBGNEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-ethoxyphenyl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}propanediamide
• IUPAC Traditional name: N'-(2-ethoxyphenyl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}propanediamide
• Synonyms: N-(2-ethoxyphenyl)-N'-{2-[3-(trifluoromethyl)phenyl]ethyl}malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.157738
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6100376
• LogD (pH = 7.4): 3.6100304
• Log P: 3.6100376
• Molar Refractivity: 100.5371 cm^3
• Polarizability: 36.972687 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.21
• LOG S: -4.81
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8