5-methoxy-4-oxo-N-(2,2,2-trifluoroethyl)-1,4-dihydropyridine-2-carboxamide

• ChemBase ID: 588041
• Molecular Formular: C9H9F3N2O3
• Molecular Mass: 250.1745696
• Monoisotopic Mass: 250.05652682
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NCC(F)(F)F
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C9H9F3N2O3/c1-17-7-3-13-5(2-6(7)15)8(16)14-4-9(10,11)12/h2-3H,4H2,1H3,(H,13,15)(H,14,16)
• InChIKey: FMFBGLAOHSVGLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-4-oxo-N-(2,2,2-trifluoroethyl)-1,4-dihydropyridine-2-carboxamide
• IUPAC Traditional name: 5-methoxy-4-oxo-N-(2,2,2-trifluoroethyl)-1H-pyridine-2-carboxamide
• Synonyms: 5-methoxy-4-oxo-N-(2,2,2-trifluoroethyl)-1,4-dihydropyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.122539
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.13911411
• LogD (pH = 7.4): 0.13161588
• Log P: 0.13921088
• Molar Refractivity: 53.8093 cm^3
• Polarizability: 18.894838 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.86
• LOG S: -1.6
• Polar Surface Area: 71.19 Å^2
• Rotatable Bonds: 4