4-[2-(dimethylamino)-2-(3-fluorophenyl)acetamido]-N,N-dimethylbutanamide

• ChemBase ID: 388540
• Molecular Formular: C16H24FN3O2
• Molecular Mass: 309.3790632
• Monoisotopic Mass: 309.18525524
• SMILES: c1(C(C(=O)NCCCC(=O)N(C)C)N(C)C)cc(F)ccc1
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCCCC(=O)N(C)C)C
• InChI: InChI=1S/C16H24FN3O2/c1-19(2)14(21)9-6-10-18-16(22)15(20(3)4)12-7-5-8-13(17)11-12/h5,7-8,11,15H,6,9-10H2,1-4H3,(H,18,22)
• InChIKey: JYIBUMRVWCUADQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(dimethylamino)-2-(3-fluorophenyl)acetamido]-N,N-dimethylbutanamide
• IUPAC Traditional name: 4-[2-(dimethylamino)-2-(3-fluorophenyl)acetamido]-N,N-dimethylbutanamide
• Synonyms: 4-{[(dimethylamino)(3-fluorophenyl)acetyl]amino}-N,N-dimethylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.820547
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6105936
• LogD (pH = 7.4): 0.6874943
• Log P: 0.8080843
• Molar Refractivity: 84.5205 cm^3
• Polarizability: 32.35885 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.61
• LOG S: -1.98
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7