N3-[1-(6-methoxynaphthalen-2-yl)ethyl]-N5-methyl-1-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 771530
• Molecular Formular: C26H31N3O4
• Molecular Mass: 449.54204
• Monoisotopic Mass: 449.23145649
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NC)C(=O)NC(c1cc2c(cc(cc2)OC)cc1)C
• Canonical SMILES: CNC(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)NC(c1ccc2c(c1)ccc(c2)OC)C
• InChI: InChI=1S/C26H31N3O4/c1-16(2)10-11-29-14-22(25(31)27-4)24(30)23(15-29)26(32)28-17(3)18-6-7-20-13-21(33-5)9-8-19(20)12-18/h6-9,12-17H,10-11H2,1-5H3,(H,27,31)(H,28,32)
• InChIKey: PYNMXUOEHWKCMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[1-(6-methoxynaphthalen-2-yl)ethyl]-N5-methyl-1-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-[1-(6-methoxynaphthalen-2-yl)ethyl]-N5-methyl-1-(3-methylbutyl)-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-[1-(6-methoxy-2-naphthyl)ethyl]-N'-methyl-1-(3-methylbutyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.132174
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2485242
• LogD (pH = 7.4): 3.2485244
• Log P: 3.2485244
• Molar Refractivity: 128.8645 cm^3
• Polarizability: 50.380337 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: 2.68
• LOG S: -6.96
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 6