N-{3-hydroxy-1-[4-(propan-2-yl)phenyl]propyl}-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 708493
• Molecular Formular: C20H26N2O3
• Molecular Mass: 342.43204
• Monoisotopic Mass: 342.1943427
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NC(c1ccc(cc1)C(C)C)CCO
• Canonical SMILES: OCCC(c1ccc(cc1)C(C)C)NC(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C20H26N2O3/c1-12(2)15-5-7-16(8-6-15)18(9-10-23)22-20(25)17-11-13(3)14(4)21-19(17)24/h5-8,11-12,18,23H,9-10H2,1-4H3,(H,21,24)(H,22,25)
• InChIKey: USOSGXJXBBLOSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-hydroxy-1-[4-(propan-2-yl)phenyl]propyl}-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[3-hydroxy-1-(4-isopropylphenyl)propyl]-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[3-hydroxy-1-(4-isopropylphenyl)propyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.003033
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.865378
• LogD (pH = 7.4): 1.8652835
• Log P: 1.8653795
• Molar Refractivity: 100.5709 cm^3
• Polarizability: 37.85183 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.21
• LOG S: -3.58
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 6