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

• ChemBase ID: 768030
• Molecular Formular: C24H27N3O3
• Molecular Mass: 405.48948
• Monoisotopic Mass: 405.20524174
• SMILES: c1(c(n(c(cc1=O)C)CCc1c(OC)cccc1)C)C(=O)NCCc1ncccc1
• Canonical SMILES: COc1ccccc1CCn1c(C)cc(=O)c(c1C)C(=O)NCCc1ccccn1
• InChI: InChI=1S/C24H27N3O3/c1-17-16-21(28)23(24(29)26-14-11-20-9-6-7-13-25-20)18(2)27(17)15-12-19-8-4-5-10-22(19)30-3/h4-10,13,16H,11-12,14-15H2,1-3H3,(H,26,29)
• InChIKey: SXRNIJLULNSTEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.982859
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.701673
• LogD (pH = 7.4): 2.7450852
• Log P: 2.7456698
• Molar Refractivity: 119.8062 cm^3
• Polarizability: 44.767586 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.65
• LOG S: -5.76
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 7