N-(2,5-dihydroxy-2-methylpentyl)-1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 316845
• Molecular Formular: C15H24N2O4
• Molecular Mass: 296.36206
• Monoisotopic Mass: 296.17360726
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)NCC(O)(CCCO)C
• Canonical SMILES: OCCCC(CNC(=O)c1ccc(n(c1=O)CC)C)(O)C
• InChI: InChI=1S/C15H24N2O4/c1-4-17-11(2)6-7-12(14(17)20)13(19)16-10-15(3,21)8-5-9-18/h6-7,18,21H,4-5,8-10H2,1-3H3,(H,16,19)
• InChIKey: SHIIJLAGHFACMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-dihydroxy-2-methylpentyl)-1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-(2,5-dihydroxy-2-methylpentyl)-1-ethyl-6-methyl-2-oxopyridine-3-carboxamide
• Synonyms: N-(2,5-dihydroxy-2-methylpentyl)-1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5666065
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.659143
• LogD (pH = 7.4): -0.65914273
• Log P: -0.65914273
• Molar Refractivity: 82.7059 cm^3
• Polarizability: 30.838873 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.06
• LOG S: -1.77
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 7