5-methoxy-2-[2-(trifluoromethyl)morpholine-4-carbonyl]-1,4-dihydropyridin-4-one

• ChemBase ID: 500771
• Molecular Formular: C12H13F3N2O4
• Molecular Mass: 306.2378296
• Monoisotopic Mass: 306.08274157
• SMILES: c1(C(=O)N2CC(C(F)(F)F)OCC2)cc(=O)c(c[nH]1)OC
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C12H13F3N2O4/c1-20-9-5-16-7(4-8(9)18)11(19)17-2-3-21-10(6-17)12(13,14)15/h4-5,10H,2-3,6H2,1H3,(H,16,18)
• InChIKey: AEMPLQSHDJKQRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-[2-(trifluoromethyl)morpholine-4-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 5-methoxy-2-[2-(trifluoromethyl)morpholine-4-carbonyl]-1H-pyridin-4-one
• Synonyms: 5-methoxy-2-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}pyridin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.240308
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.20407781
• LogD (pH = 7.4): 0.19822446
• Log P: 0.20415357
• Molar Refractivity: 67.4507 cm^3
• Polarizability: 24.356688 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.31
• LOG S: -1.62
• Polar Surface Area: 71.63 Å^2
• Rotatable Bonds: 3