N,N-diethyl-6-methyl-2-(4-methylphenoxymethyl)-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 613212
• Molecular Formular: C25H29N3O3
• Molecular Mass: 419.51606
• Monoisotopic Mass: 419.2208918
• SMILES: c1(c(n(c(cc1=O)C)Cc1ncccc1)COc1ccc(cc1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1c(=O)cc(n(c1COc1ccc(cc1)C)Cc1ccccn1)C)CC
• InChI: InChI=1S/C25H29N3O3/c1-5-27(6-2)25(30)24-22(17-31-21-12-10-18(3)11-13-21)28(19(4)15-23(24)29)16-20-9-7-8-14-26-20/h7-15H,5-6,16-17H2,1-4H3
• InChIKey: QAYKWHXDMSQDEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-6-methyl-2-(4-methylphenoxymethyl)-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N,N-diethyl-6-methyl-2-(4-methylphenoxymethyl)-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• Synonyms: N,N-diethyl-6-methyl-2-[(4-methylphenoxy)methyl]-4-oxo-1-(2-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3737814
• LogD (pH = 7.4): 3.390926
• Log P: 3.391149
• Molar Refractivity: 124.5147 cm^3
• Polarizability: 46.607983 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.19
• LOG S: -4.04
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 6