2-(dimethylamino)-N-(2-ethyl-1,3-dihydroxypropan-2-yl)-2-(4-methylphenyl)acetamide

• ChemBase ID: 498882
• Molecular Formular: C16H26N2O3
• Molecular Mass: 294.38924
• Monoisotopic Mass: 294.1943427
• SMILES: C(=O)(NC(CO)(CO)CC)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: CCC(NC(=O)C(c1ccc(cc1)C)N(C)C)(CO)CO
• InChI: InChI=1S/C16H26N2O3/c1-5-16(10-19,11-20)17-15(21)14(18(3)4)13-8-6-12(2)7-9-13/h6-9,14,19-20H,5,10-11H2,1-4H3,(H,17,21)
• InChIKey: KTEFGXCJSAMVKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-N-(2-ethyl-1,3-dihydroxypropan-2-yl)-2-(4-methylphenyl)acetamide
• IUPAC Traditional name: 2-(dimethylamino)-N-(2-ethyl-1,3-dihydroxypropan-2-yl)-2-(4-methylphenyl)acetamide
• Synonyms: N-[1,1-bis(hydroxymethyl)propyl]-2-(dimethylamino)-2-(4-methylphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.059298
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8574839
• LogD (pH = 7.4): 0.72665596
• Log P: 1.0173991
• Molar Refractivity: 83.6077 cm^3
• Polarizability: 32.635757 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.63
• LOG S: -2.74
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 7