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

• ChemBase ID: 764478
• Molecular Formular: C15H23FN2O3
• Molecular Mass: 298.3531232
• Monoisotopic Mass: 298.16927083
• SMILES: C(=O)(NC(CO)(CO)CC)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: CCC(NC(=O)C(c1cccc(c1)F)N(C)C)(CO)CO
• InChI: InChI=1S/C15H23FN2O3/c1-4-15(9-19,10-20)17-14(21)13(18(2)3)11-6-5-7-12(16)8-11/h5-8,13,19-20H,4,9-10H2,1-3H3,(H,17,21)
• InChIKey: FPTDMXIHVHDQOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.153842
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.7711101
• LogD (pH = 7.4): 0.5262985
• Log P: 0.6466797
• Molar Refractivity: 78.7829 cm^3
• Polarizability: 30.56814 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: 1.22
• LOG S: -2.42
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 7