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

• ChemBase ID: 719253
• Molecular Formular: C29H27N3O4
• Molecular Mass: 481.54238
• Monoisotopic Mass: 481.20015636
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCc1ccccc1)C(=O)NCc1c2c(ccc1OC)cccc2
• Canonical SMILES: COc1ccc2c(c1CNC(=O)c1cn(cc(c1=O)C(=O)NCc1ccccc1)C1CC1)cccc2
• InChI: InChI=1S/C29H27N3O4/c1-36-26-14-11-20-9-5-6-10-22(20)23(26)16-31-29(35)25-18-32(21-12-13-21)17-24(27(25)33)28(34)30-15-19-7-3-2-4-8-19/h2-11,14,17-18,21H,12-13,15-16H2,1H3,(H,30,34)(H,31,35)
• InChIKey: ZPKQPFXSOJQDOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-benzyl-1-cyclopropyl-N5-[(2-methoxynaphthalen-1-yl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-benzyl-1-cyclopropyl-N5-[(2-methoxynaphthalen-1-yl)methyl]-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-benzyl-1-cyclopropyl-N'-[(2-methoxy-1-naphthyl)methyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.625681
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4110687
• LogD (pH = 7.4): 3.411069
• Log P: 3.411069
• Molar Refractivity: 137.8473 cm^3
• Polarizability: 53.7247 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: 2.71
• LOG S: -7.85
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 7