1-[2-(2-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-4-oxo-N-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 624842
• Molecular Formular: C24H26ClN3O3
• Molecular Mass: 439.93454
• Monoisotopic Mass: 439.16626939
• SMILES: c1(c(n(c(cc1=O)C)CCc1c(Cl)cccc1)COC)C(=O)NCCc1ncccc1
• Canonical SMILES: COCc1c(C(=O)NCCc2ccccn2)c(=O)cc(n1CCc1ccccc1Cl)C
• InChI: InChI=1S/C24H26ClN3O3/c1-17-15-22(29)23(24(30)27-13-10-19-8-5-6-12-26-19)21(16-31-2)28(17)14-11-18-7-3-4-9-20(18)25/h3-9,12,15H,10-11,13-14,16H2,1-2H3,(H,27,30)
• InChIKey: FHXZDPLRMJTIRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-4-oxo-N-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1-[2-(2-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-4-oxo-N-[2-(pyridin-2-yl)ethyl]pyridine-3-carboxamide
• Synonyms: 1-[2-(2-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-4-oxo-N-[2-(2-pyridinyl)ethyl]-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.531195
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0596054
• LogD (pH = 7.4): 3.1030176
• Log P: 3.1036024
• Molar Refractivity: 124.4427 cm^3
• Polarizability: 46.653618 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -5.5
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 8