6-ethyl-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase ID: 559518
• Molecular Formular: C16H18N2O4
• Molecular Mass: 302.32512
• Monoisotopic Mass: 302.12665707
• SMILES: c1(cc(=O)[nH]c(c1)CC)C(=O)NCC(c1ccc(cc1)O)O
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NCC(c1ccc(cc1)O)O
• InChI: InChI=1S/C16H18N2O4/c1-2-12-7-11(8-15(21)18-12)16(22)17-9-14(20)10-3-5-13(19)6-4-10/h3-8,14,19-20H,2,9H2,1H3,(H,17,22)(H,18,21)
• InChIKey: PTZBHGSQSPEMBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: 2-ethyl-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-6-oxo-1H-pyridine-4-carboxamide
• Synonyms: 6-ethyl-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.457014
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.38376915
• LogD (pH = 7.4): 0.3800599
• Log P: 0.3838172
• Molar Refractivity: 83.6625 cm^3
• Polarizability: 31.193016 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -0.29
• LOG S: -1.89
• Polar Surface Area: 102.42 Å^2
• Rotatable Bonds: 5