N3-methyl-N5-[1-(naphthalen-1-yl)ethyl]-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 701294
• Molecular Formular: C28H27N3O3
• Molecular Mass: 453.53228
• Monoisotopic Mass: 453.20524174
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NC)C(=O)NC(c1c2c(ccc1)cccc2)C
• Canonical SMILES: CNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NC(c1cccc2c1cccc2)C
• InChI: InChI=1S/C28H27N3O3/c1-19(22-14-8-12-21-11-6-7-13-23(21)22)30-28(34)25-18-31(16-15-20-9-4-3-5-10-20)17-24(26(25)32)27(33)29-2/h3-14,17-19H,15-16H2,1-2H3,(H,29,33)(H,30,34)
• InChIKey: ZTUGKGXEEKQWRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-methyl-N5-[1-(naphthalen-1-yl)ethyl]-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-methyl-N5-[1-(naphthalen-1-yl)ethyl]-4-oxo-1-(2-phenylethyl)pyridine-3,5-dicarboxamide
• Synonyms: N-methyl-N'-[1-(1-naphthyl)ethyl]-4-oxo-1-(2-phenylethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.170709
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8084116
• LogD (pH = 7.4): 3.8084118
• Log P: 3.8084118
• Molar Refractivity: 133.3467 cm^3
• Polarizability: 51.87996 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.87
• LOG S: -7.75
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 7