1-ethyl-4,6-dimethyl-3-[2-(trifluoromethyl)morpholine-4-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 638017
• Molecular Formular: C15H19F3N2O3
• Molecular Mass: 332.3181696
• Monoisotopic Mass: 332.13477714
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)N1CCOC(C1)C(F)(F)F)C
• InChI: InChI=1S/C15H19F3N2O3/c1-4-20-10(3)7-9(2)12(14(20)22)13(21)19-5-6-23-11(8-19)15(16,17)18/h7,11H,4-6,8H2,1-3H3
• InChIKey: DKYNDCPXVOMXRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4,6-dimethyl-3-[2-(trifluoromethyl)morpholine-4-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-ethyl-4,6-dimethyl-3-[2-(trifluoromethyl)morpholine-4-carbonyl]pyridin-2-one
• Synonyms: 1-ethyl-4,6-dimethyl-3-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0667946
• LogD (pH = 7.4): 1.0667953
• Log P: 1.0667953
• Molar Refractivity: 79.6764 cm^3
• Polarizability: 28.960756 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.15
• LOG S: -2.6
• Polar Surface Area: 51.54 Å^2
• Rotatable Bonds: 3