N3-benzyl-N5-[2-(3-chlorophenyl)ethyl]-1-(2-methoxyethyl)-N3-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 780615
• Molecular Formular: C26H28ClN3O4
• Molecular Mass: 481.97122
• Monoisotopic Mass: 481.17683407
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCCc1cc(Cl)ccc1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: COCCn1cc(C(=O)NCCc2cccc(c2)Cl)c(=O)c(c1)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C26H28ClN3O4/c1-29(16-20-7-4-3-5-8-20)26(33)23-18-30(13-14-34-2)17-22(24(23)31)25(32)28-12-11-19-9-6-10-21(27)15-19/h3-10,15,17-18H,11-14,16H2,1-2H3,(H,28,32)
• InChIKey: HRNGQXYMTUEKHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-benzyl-N5-[2-(3-chlorophenyl)ethyl]-1-(2-methoxyethyl)-N3-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-benzyl-N5-[2-(3-chlorophenyl)ethyl]-1-(2-methoxyethyl)-N3-methyl-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-benzyl-N'-[2-(3-chlorophenyl)ethyl]-1-(2-methoxyethyl)-N-methyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.620988
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.183105
• LogD (pH = 7.4): 3.1831052
• Log P: 3.1831052
• Molar Refractivity: 133.2227 cm^3
• Polarizability: 50.684273 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: 1.81
• LOG S: -6.29
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 9