1-(butan-2-yl)-N3-ethyl-4-oxo-N5-{[4-(trifluoromethoxy)phenyl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 758271
• Molecular Formular: C21H24F3N3O4
• Molecular Mass: 439.4281696
• Monoisotopic Mass: 439.17189092
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCC)C(=O)NCc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: CCNC(=O)c1cn(cc(c1=O)C(=O)NCc1ccc(cc1)OC(F)(F)F)C(CC)C
• InChI: InChI=1S/C21H24F3N3O4/c1-4-13(3)27-11-16(19(29)25-5-2)18(28)17(12-27)20(30)26-10-14-6-8-15(9-7-14)31-21(22,23)24/h6-9,11-13H,4-5,10H2,1-3H3,(H,25,29)(H,26,30)
• InChIKey: LHZPNFVTUXSRGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(butan-2-yl)-N3-ethyl-4-oxo-N5-{[4-(trifluoromethoxy)phenyl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-ethyl-4-oxo-1-(sec-butyl)-N5-{[4-(trifluoromethoxy)phenyl]methyl}pyridine-3,5-dicarboxamide
• Synonyms: 1-sec-butyl-N-ethyl-4-oxo-N'-[4-(trifluoromethoxy)benzyl]-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.590364
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4730504
• LogD (pH = 7.4): 3.4730504
• Log P: 3.4730506
• Molar Refractivity: 104.6204 cm^3
• Polarizability: 40.38822 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.22
• LOG S: -6.77
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 6