N3,N3-diethyl-1-[(2-methoxyphenyl)methyl]-N5-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 314275
• Molecular Formular: C24H33N3O4
• Molecular Mass: 427.53652
• Monoisotopic Mass: 427.24710655
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC(C)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1cn(Cc2ccccc2OC)cc(c1=O)C(=O)NCCC(C)C)CC
• InChI: InChI=1S/C24H33N3O4/c1-6-27(7-2)24(30)20-16-26(14-18-10-8-9-11-21(18)31-5)15-19(22(20)28)23(29)25-13-12-17(3)4/h8-11,15-17H,6-7,12-14H2,1-5H3,(H,25,29)
• InChIKey: JZMNHMIGOVALCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.35964
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.779764
• LogD (pH = 7.4): 2.7797647
• Log P: 2.7797647
• Molar Refractivity: 122.3894 cm^3
• Polarizability: 46.567795 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.55
• LOG S: -5.08
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 6