N-[(4-cyanophenyl)methyl]-6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 858393
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)NCc1ccc(C#N)cc1
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)NCc1ccc(cc1)C#N
• InChI: InChI=1S/C18H19N3O2/c1-4-16-12(2)9-15(18(23)21(16)3)17(22)20-11-14-7-5-13(10-19)6-8-14/h5-9H,4,11H2,1-3H3,(H,20,22)
• InChIKey: GVGXCJACUNWZEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-cyanophenyl)methyl]-6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(4-cyanophenyl)methyl]-6-ethyl-1,5-dimethyl-2-oxopyridine-3-carboxamide
• Synonyms: N-(4-cyanobenzyl)-6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 74.89 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 1.69
• LOG S: -3.16

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.166122
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.79304
• LogD (pH = 7.4): 1.7930402
• Log P: 1.7930402
• Molar Refractivity: 90.6945 cm^3
• Polarizability: 33.61649 Å^3
• Polar Surface Area: 73.2 Å^2