3-methoxy-2,2-dimethyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]propanamide

• ChemBase ID: 470366
• Molecular Formular: C13H17F3N2O2
• Molecular Mass: 290.2814896
• Monoisotopic Mass: 290.12421245
• SMILES: C(NC(=O)C(COC)(C)C)(C(F)(F)F)c1ncccc1
• Canonical SMILES: COCC(C(=O)NC(C(F)(F)F)c1ccccn1)(C)C
• InChI: InChI=1S/C13H17F3N2O2/c1-12(2,8-20-3)11(19)18-10(13(14,15)16)9-6-4-5-7-17-9/h4-7,10H,8H2,1-3H3,(H,18,19)
• InChIKey: IZNWFRKNBNIFMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-2,2-dimethyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-methoxy-2,2-dimethyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]propanamide
• Synonyms: 3-methoxy-2,2-dimethyl-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.048952
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.102327
• LogD (pH = 7.4): 2.1019661
• Log P: 2.1106045
• Molar Refractivity: 66.7198 cm^3
• Polarizability: 25.429655 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.22
• LOG S: -1.06
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6