N3-[(2-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 741813
• Molecular Formular: C23H22FN3O4
• Molecular Mass: 423.4368832
• Monoisotopic Mass: 423.15943442
• SMILES: c1(c(=O)c(cn(c1)Cc1oc(cc1)C)C(=O)NCC=C)C(=O)NCc1c(F)cccc1
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccc(o2)C)cc(c1=O)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C23H22FN3O4/c1-3-10-25-22(29)18-13-27(12-17-9-8-15(2)31-17)14-19(21(18)28)23(30)26-11-16-6-4-5-7-20(16)24/h3-9,13-14H,1,10-12H2,2H3,(H,25,29)(H,26,30)
• InChIKey: ZKSGGCHPYQWELB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[(2-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-[(2-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N5-(prop-2-en-1-yl)pyridine-3,5-dicarboxamide
• Synonyms: N-allyl-N'-(2-fluorobenzyl)-1-[(5-methyl-2-furyl)methyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.842882
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2474585
• LogD (pH = 7.4): 2.2474585
• Log P: 2.2474587
• Molar Refractivity: 114.6424 cm^3
• Polarizability: 42.529945 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.45
• LOG S: -6.84
• Polar Surface Area: 93.34 Å^2
• Rotatable Bonds: 8