N-methyl-5-{[6-methyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-1-yl]methyl}furan-2-carboxamide

• ChemBase ID: 628762
• Molecular Formular: C14H13F3N2O3
• Molecular Mass: 314.2598296
• Monoisotopic Mass: 314.08782695
• SMILES: n1(c(=O)cc(C(F)(F)F)cc1C)Cc1oc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(o1)Cn1c(C)cc(cc1=O)C(F)(F)F
• InChI: InChI=1S/C14H13F3N2O3/c1-8-5-9(14(15,16)17)6-12(20)19(8)7-10-3-4-11(22-10)13(21)18-2/h3-6H,7H2,1-2H3,(H,18,21)
• InChIKey: UIWURLVYQKPNQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-{[6-methyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-1-yl]methyl}furan-2-carboxamide
• IUPAC Traditional name: N-methyl-5-{[2-methyl-6-oxo-4-(trifluoromethyl)pyridin-1-yl]methyl}furan-2-carboxamide
• Synonyms: N-methyl-5-{[6-methyl-2-oxo-4-(trifluoromethyl)pyridin-1(2H)-yl]methyl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8044405
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8294363
• LogD (pH = 7.4): 0.8294361
• Log P: 0.8294363
• Molar Refractivity: 74.8317 cm^3
• Polarizability: 26.112774 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.42
• LOG S: -2.71
• Polar Surface Area: 64.24 Å^2
• Rotatable Bonds: 4