N-(2-hydroxy-2-methylpropyl)-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 706992
• Molecular Formular: C13H20N2O3
• Molecular Mass: 252.3095
• Monoisotopic Mass: 252.14739251
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)NCC(O)(C)C
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C(C)C)NCC(O)(C)C
• InChI: InChI=1S/C13H20N2O3/c1-8(2)10-6-5-9(12(17)15-10)11(16)14-7-13(3,4)18/h5-6,8,18H,7H2,1-4H3,(H,14,16)(H,15,17)
• InChIKey: VCDQAZZUZKWRPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxy-2-methylpropyl)-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-(2-hydroxy-2-methylpropyl)-6-isopropyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-(2-hydroxy-2-methylpropyl)-6-isopropyl-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.69463
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.117453404
• LogD (pH = 7.4): 0.117260866
• Log P: 0.117456056
• Molar Refractivity: 71.0025 cm^3
• Polarizability: 26.520023 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.22
• LOG S: -2.16
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4