N3-benzyl-N3-butyl-N5-(2-methoxyethyl)-1-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 406114
• Molecular Formular: C26H37N3O4
• Molecular Mass: 455.58968
• Monoisotopic Mass: 455.27840668
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NCCOC)C(=O)N(Cc1ccccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)NCCOC)Cc1ccccc1
• InChI: InChI=1S/C26H37N3O4/c1-5-6-14-29(17-21-10-8-7-9-11-21)26(32)23-19-28(15-12-20(2)3)18-22(24(23)30)25(31)27-13-16-33-4/h7-11,18-20H,5-6,12-17H2,1-4H3,(H,27,31)
• InChIKey: UYWGPERHJQTGBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-benzyl-N3-butyl-N5-(2-methoxyethyl)-1-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-benzyl-N3-butyl-N5-(2-methoxyethyl)-1-(3-methylbutyl)-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-benzyl-N-butyl-N'-(2-methoxyethyl)-1-(3-methylbutyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2374325
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.500743
• LogD (pH = 7.4): 3.5007434
• Log P: 3.5007434
• Molar Refractivity: 131.3461 cm^3
• Polarizability: 50.264664 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.84
• LOG S: -6.2
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 9