N'-(3,5-dimethylphenyl)-N-(1-ethoxy-2-methylpropan-2-yl)propanediamide

• ChemBase ID: 384007
• Molecular Formular: C17H26N2O3
• Molecular Mass: 306.39994
• Monoisotopic Mass: 306.1943427
• SMILES: C(=O)(CC(=O)NC(COCC)(C)C)Nc1cc(cc(c1)C)C
• Canonical SMILES: CCOCC(NC(=O)CC(=O)Nc1cc(C)cc(c1)C)(C)C
• InChI: InChI=1S/C17H26N2O3/c1-6-22-11-17(4,5)19-16(21)10-15(20)18-14-8-12(2)7-13(3)9-14/h7-9H,6,10-11H2,1-5H3,(H,18,20)(H,19,21)
• InChIKey: SBSCBFAIRQUSJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3,5-dimethylphenyl)-N-(1-ethoxy-2-methylpropan-2-yl)propanediamide
• IUPAC Traditional name: N'-(3,5-dimethylphenyl)-N-(1-ethoxy-2-methylpropan-2-yl)propanediamide
• Synonyms: N-(3,5-dimethylphenyl)-N'-(2-ethoxy-1,1-dimethylethyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.121722
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.553745
• LogD (pH = 7.4): 2.553744
• Log P: 2.553745
• Molar Refractivity: 88.9155 cm^3
• Polarizability: 33.531204 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: 2.74
• LOG S: -3.77
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7