1-benzyl-N3-[(4-methoxyphenyl)methyl]-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 567892
• Molecular Formular: C25H27N3O4
• Molecular Mass: 433.49958
• Monoisotopic Mass: 433.20015636
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCc1ccc(cc1)OC)C(=O)NC(C)C
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC(C)C
• InChI: InChI=1S/C25H27N3O4/c1-17(2)27-25(31)22-16-28(14-19-7-5-4-6-8-19)15-21(23(22)29)24(30)26-13-18-9-11-20(32-3)12-10-18/h4-12,15-17H,13-14H2,1-3H3,(H,26,30)(H,27,31)
• InChIKey: UIJPIKNDNJRCKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N3-[(4-methoxyphenyl)methyl]-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-benzyl-N3-isopropyl-N5-[(4-methoxyphenyl)methyl]-4-oxopyridine-3,5-dicarboxamide
• Synonyms: 1-benzyl-N-isopropyl-N'-(4-methoxybenzyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7758875
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7294104
• LogD (pH = 7.4): 2.7294106
• Log P: 2.7294106
• Molar Refractivity: 123.3533 cm^3
• Polarizability: 46.948586 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: -6.36
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 6