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

• ChemBase ID: 513124
• Molecular Formular: C29H29N3O4
• Molecular Mass: 483.55826
• Monoisotopic Mass: 483.21580642
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC)C(=O)NC(c1cc2c(cc(cc2)OC)cc1)C
• Canonical SMILES: CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC(c1ccc2c(c1)ccc(c2)OC)C
• InChI: InChI=1S/C29H29N3O4/c1-4-30-28(34)25-17-32(16-20-8-6-5-7-9-20)18-26(27(25)33)29(35)31-19(2)21-10-11-23-15-24(36-3)13-12-22(23)14-21/h5-15,17-19H,4,16H2,1-3H3,(H,30,34)(H,31,35)
• InChIKey: YPOZTIJTMVGGMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.056612
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.718887
• LogD (pH = 7.4): 3.7188873
• Log P: 3.7188873
• Molar Refractivity: 139.8035 cm^3
• Polarizability: 54.455933 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: 2.79
• LOG S: -7.63
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 6