N-(2-hydroxyethyl)-1-methyl-N-[(2-methylphenyl)methyl]-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 456780
• Molecular Formular: C20H26N2O3
• Molecular Mass: 342.43204
• Monoisotopic Mass: 342.1943427
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)N(Cc1c(C)cccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1ccc(n(c1=O)C)C(C)C)Cc1ccccc1C
• InChI: InChI=1S/C20H26N2O3/c1-14(2)18-10-9-17(19(24)21(18)4)20(25)22(11-12-23)13-16-8-6-5-7-15(16)3/h5-10,14,23H,11-13H2,1-4H3
• InChIKey: MEHCPPSUBBWQKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-1-methyl-N-[(2-methylphenyl)methyl]-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-6-isopropyl-1-methyl-N-[(2-methylphenyl)methyl]-2-oxopyridine-3-carboxamide
• Synonyms: N-(2-hydroxyethyl)-6-isopropyl-1-methyl-N-(2-methylbenzyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.57295
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1055508
• LogD (pH = 7.4): 2.105551
• Log P: 2.105551
• Molar Refractivity: 101.3927 cm^3
• Polarizability: 37.854214 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.95
• LOG S: -3.36
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 6