N3-[2-(3-fluorophenyl)ethyl]-N5-[(4-methylphenyl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 594265
• Molecular Formular: C28H30FN3O4
• Molecular Mass: 491.5539032
• Monoisotopic Mass: 491.22203468
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCCc1cc(F)ccc1)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NCCc1cccc(c1)F
• InChI: InChI=1S/C28H30FN3O4/c1-19-7-9-21(10-8-19)15-31-28(35)25-18-32(16-23-6-3-13-36-23)17-24(26(25)33)27(34)30-12-11-20-4-2-5-22(29)14-20/h2,4-5,7-10,14,17-18,23H,3,6,11-13,15-16H2,1H3,(H,30,34)(H,31,35)
• InChIKey: IOXARRKFCCEPKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.478672
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4770722
• LogD (pH = 7.4): 3.4770725
• Log P: 3.4770725
• Molar Refractivity: 135.99 cm^3
• Polarizability: 51.360653 Å^3
• Polar Surface Area: 87.74 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: 2.28
• LOG S: -8.29
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 9