N-[(2-ethoxypyridin-3-yl)methyl]-N'-(2,4,6-trimethylphenyl)butanediamide

• ChemBase ID: 497887
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(NC(=O)CCC(=O)NCc2c(nccc2)OCC)c(cc(cc1C)C)C
• Canonical SMILES: CCOc1ncccc1CNC(=O)CCC(=O)Nc1c(C)cc(cc1C)C
• InChI: InChI=1S/C21H27N3O3/c1-5-27-21-17(7-6-10-22-21)13-23-18(25)8-9-19(26)24-20-15(3)11-14(2)12-16(20)4/h6-7,10-12H,5,8-9,13H2,1-4H3,(H,23,25)(H,24,26)
• InChIKey: YBQXOXJBMOJVMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethoxypyridin-3-yl)methyl]-N'-(2,4,6-trimethylphenyl)butanediamide
• IUPAC Traditional name: N-[(2-ethoxypyridin-3-yl)methyl]-N'-(2,4,6-trimethylphenyl)succinamide
• Synonyms: N-[(2-ethoxypyridin-3-yl)methyl]-N'-mesitylsuccinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.744883
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2926002
• LogD (pH = 7.4): 3.2932038
• Log P: 3.2932115
• Molar Refractivity: 107.6378 cm^3
• Polarizability: 40.29194 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: 2.44
• LOG S: -3.98
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 8