1-benzyl-N3-ethyl-N5-[(1R)-1-(4-methoxyphenyl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 580744
• Molecular Formular: C25H27N3O4
• Molecular Mass: 433.49958
• Monoisotopic Mass: 433.20015636
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC)C(=O)N[C@@H](c1ccc(cc1)OC)C
• Canonical SMILES: CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)N[C@@H](c1ccc(cc1)OC)C
• InChI: InChI=1S/C25H27N3O4/c1-4-26-24(30)21-15-28(14-18-8-6-5-7-9-18)16-22(23(21)29)25(31)27-17(2)19-10-12-20(32-3)13-11-19/h5-13,15-17H,4,14H2,1-3H3,(H,26,30)(H,27,31)/t17-/m1/s1
• InChIKey: WBNFVJAROHVTQL-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N3-ethyl-N5-[(1R)-1-(4-methoxyphenyl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-benzyl-N3-ethyl-N5-[(1R)-1-(4-methoxyphenyl)ethyl]-4-oxopyridine-3,5-dicarboxamide
• Synonyms: 1-benzyl-N-ethyl-N'-[(1R)-1-(4-methoxyphenyl)ethyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.964305
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7294104
• LogD (pH = 7.4): 2.7294104
• Log P: 2.7294106
• Molar Refractivity: 123.3533 cm^3
• Polarizability: 46.948147 Å^3
• Polar Surface Area: 87.74 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: 1.62
• LOG S: -6.35
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 6