N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 336211
• Molecular Formular: C19H24N2O4
• Molecular Mass: 344.40486
• Monoisotopic Mass: 344.17360726
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)N(CC(c1cc(O)ccc1)O)CC
• Canonical SMILES: CCN(C(=O)c1cc(C)c(n(c1=O)C)C)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C19H24N2O4/c1-5-21(11-17(23)14-7-6-8-15(22)10-14)19(25)16-9-12(2)13(3)20(4)18(16)24/h6-10,17,22-23H,5,11H2,1-4H3
• InChIKey: WPGIDCGDLWZIPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1,5,6-trimethyl-2-oxopyridine-3-carboxamide
• Synonyms: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.361598
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0609455
• LogD (pH = 7.4): 1.0563148
• Log P: 1.0610054
• Molar Refractivity: 98.0376 cm^3
• Polarizability: 36.702503 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.86
• LOG S: -1.87
• Polar Surface Area: 82.77 Å^2
• Rotatable Bonds: 5