1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-4-oxo-N-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 665677
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: c1(c(n(c(cc1=O)C)CCc1c(OC)cccc1)C)C(=O)NCc1ncccc1
• Canonical SMILES: COc1ccccc1CCn1c(C)cc(=O)c(c1C)C(=O)NCc1ccccn1
• InChI: InChI=1S/C23H25N3O3/c1-16-14-20(27)22(23(28)25-15-19-9-6-7-12-24-19)17(2)26(16)13-11-18-8-4-5-10-21(18)29-3/h4-10,12,14H,11,13,15H2,1-3H3,(H,25,28)
• InChIKey: OWRNUVZSDUYEJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-4-oxo-N-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-4-oxo-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• Synonyms: 1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-4-oxo-N-(2-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.348172
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4906874
• LogD (pH = 7.4): 2.5084255
• Log P: 2.5086572
• Molar Refractivity: 115.1068 cm^3
• Polarizability: 42.924286 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.52
• LOG S: -5.41
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 6