N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-(methylamino)acetamide

• ChemBase ID: 656541
• Molecular Formular: C12H17FN2O2
• Molecular Mass: 240.2739832
• Monoisotopic Mass: 240.12740601
• SMILES: N(C(=O)CNC)C(c1cc(c(cc1)OC)F)C
• Canonical SMILES: CNCC(=O)NC(c1ccc(c(c1)F)OC)C
• InChI: InChI=1S/C12H17FN2O2/c1-8(15-12(16)7-14-2)9-4-5-11(17-3)10(13)6-9/h4-6,8,14H,7H2,1-3H3,(H,15,16)
• InChIKey: YAAGZWLTGVTYGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-(methylamino)acetamide
• IUPAC Traditional name: N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-(methylamino)acetamide
• Synonyms: N~1~-[1-(3-fluoro-4-methoxyphenyl)ethyl]-N~2~-methylglycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.423319
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.142851
• LogD (pH = 7.4): -0.58598036
• Log P: 0.8279171
• Molar Refractivity: 63.2079 cm^3
• Polarizability: 24.47047 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.35
• LOG S: -2.56
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5