3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}propanamide

• ChemBase ID: 544065
• Molecular Formular: C18H19F3N2O2
• Molecular Mass: 352.3508696
• Monoisotopic Mass: 352.13986252
• SMILES: n1(c(=O)cccc1C)CCC(=O)NCCc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(CCn1c(C)cccc1=O)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H19F3N2O2/c1-13-5-4-8-17(25)23(13)12-10-16(24)22-11-9-14-6-2-3-7-15(14)18(19,20)21/h2-8H,9-12H2,1H3,(H,22,24)
• InChIKey: XVNRVIOCQWDPTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}propanamide
• IUPAC Traditional name: 3-(2-methyl-6-oxopyridin-1-yl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}propanamide
• Synonyms: 3-(6-methyl-2-oxopyridin-1(2H)-yl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.189105
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.465323
• LogD (pH = 7.4): 2.465323
• Log P: 2.465323
• Molar Refractivity: 91.6053 cm^3
• Polarizability: 32.858734 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.18
• LOG S: -3.63
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 7