N-methyl-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 769058
• Molecular Formular: C15H16N2O3
• Molecular Mass: 272.29914
• Monoisotopic Mass: 272.11609238
• SMILES: c1(C(=O)N(CCOc2ccccc2)C)c[nH]c(=O)cc1
• Canonical SMILES: CN(C(=O)c1ccc(=O)[nH]c1)CCOc1ccccc1
• InChI: InChI=1S/C15H16N2O3/c1-17(9-10-20-13-5-3-2-4-6-13)15(19)12-7-8-14(18)16-11-12/h2-8,11H,9-10H2,1H3,(H,16,18)
• InChIKey: YBHVFRLSRNSCNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-methyl-6-oxo-N-(2-phenoxyethyl)-1H-pyridine-3-carboxamide
• Synonyms: N-methyl-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.587211
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.73637116
• LogD (pH = 7.4): 0.73612493
• Log P: 0.7363749
• Molar Refractivity: 76.2123 cm^3
• Polarizability: 28.791275 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.24
• LOG S: -2.7
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 5