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

• ChemBase ID: 327804
• Molecular Formular: C24H25N3O4
• Molecular Mass: 419.473
• Monoisotopic Mass: 419.1845063
• SMILES: c1(c(=O)c(cn(c1)Cc1oc(cc1)C)C(=O)NCC=C)C(=O)NCCc1ccccc1
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccc(o2)C)cc(c1=O)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C24H25N3O4/c1-3-12-25-23(29)20-15-27(14-19-10-9-17(2)31-19)16-21(22(20)28)24(30)26-13-11-18-7-5-4-6-8-18/h3-10,15-16H,1,11-14H2,2H3,(H,25,29)(H,26,30)
• InChIKey: VICADIYYDZAJAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.54717
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3934176
• LogD (pH = 7.4): 2.3934178
• Log P: 2.3934178
• Molar Refractivity: 119.181 cm^3
• Polarizability: 44.66941 Å^3
• Polar Surface Area: 91.65 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: 1.44
• LOG S: -7.08
• Polar Surface Area: 93.34 Å^2
• Rotatable Bonds: 9