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

• ChemBase ID: 495904
• 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)NCc1ccc(F)cc1
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccc(o2)C)cc(c1=O)C(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C23H22FN3O4/c1-3-10-25-22(29)19-13-27(12-18-9-4-15(2)31-18)14-20(21(19)28)23(30)26-11-16-5-7-17(24)8-6-16/h3-9,13-14H,1,10-12H2,2H3,(H,25,29)(H,26,30)
• InChIKey: YMRMKSYRWGKDOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.051113
• 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: 42.53009 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: -6.98
• Polar Surface Area: 93.34 Å^2
• Rotatable Bonds: 8