N5-[2-(3-fluorophenyl)ethyl]-4-oxo-1-(oxolan-2-ylmethyl)-N3,N3-bis(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 458453
• Molecular Formular: C26H30FN3O4
• Molecular Mass: 467.5325032
• Monoisotopic Mass: 467.22203468
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCCc1cc(F)ccc1)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NCCc1cccc(c1)F)CC=C
• InChI: InChI=1S/C26H30FN3O4/c1-3-12-30(13-4-2)26(33)23-18-29(16-21-9-6-14-34-21)17-22(24(23)31)25(32)28-11-10-19-7-5-8-20(27)15-19/h3-5,7-8,15,17-18,21H,1-2,6,9-14,16H2,(H,28,32)
• InChIKey: ZFGKIWVROYOLIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N5-[2-(3-fluorophenyl)ethyl]-4-oxo-1-(oxolan-2-ylmethyl)-N3,N3-bis(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N5-[2-(3-fluorophenyl)ethyl]-4-oxo-1-(oxolan-2-ylmethyl)-N3,N3-bis(prop-2-en-1-yl)pyridine-3,5-dicarboxamide
• Synonyms: N,N-diallyl-N'-[2-(3-fluorophenyl)ethyl]-4-oxo-1-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.780327
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9253528
• LogD (pH = 7.4): 2.9253535
• Log P: 2.9253538
• Molar Refractivity: 129.5583 cm^3
• Polarizability: 48.73457 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.06
• LOG S: -5.97
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 11