N3-ethyl-N5-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 646641
• Molecular Formular: C21H26FN3O3
• Molecular Mass: 387.4478432
• Monoisotopic Mass: 387.19581993
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC)C(=O)NCCc1c(F)cccc1
• Canonical SMILES: CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NCCc1ccccc1F
• InChI: InChI=1S/C21H26FN3O3/c1-4-23-20(27)16-12-25(11-14(2)3)13-17(19(16)26)21(28)24-10-9-15-7-5-6-8-18(15)22/h5-8,12-14H,4,9-11H2,1-3H3,(H,23,27)(H,24,28)
• InChIKey: OWBLFCAKQMEVFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-ethyl-N5-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-ethyl-N5-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-ethyl-N'-[2-(2-fluorophenyl)ethyl]-1-isobutyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.525063
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4216998
• LogD (pH = 7.4): 2.4217
• Log P: 2.4217
• Molar Refractivity: 106.5743 cm^3
• Polarizability: 40.05165 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.55
• LOG S: -6.17
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 6