N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 816696
• Molecular Formular: C14H20N2O4
• Molecular Mass: 280.3196
• Monoisotopic Mass: 280.14230713
• SMILES: c1(C(=O)N([C@@H]2[C@@H](O)COC2)CC)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: CCN(C(=O)c1cc(C)c([nH]c1=O)C)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C14H20N2O4/c1-4-16(11-6-20-7-12(11)17)14(19)10-5-8(2)9(3)15-13(10)18/h5,11-12,17H,4,6-7H2,1-3H3,(H,15,18)/t11-,12-/m0/s1
• InChIKey: DJYYJOZPFHSFPA-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydro-3-furanyl]-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 75.2921 cm^3
• Polarizability: 28.361134 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.001675
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.74231386
• LogD (pH = 7.4): -0.74240816
• Log P: -0.7423119

供应商提供(Chembridge)

• Polar Surface Area: 82.63 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2
• Log P: -0.87
• LOG S: -1.81