1-methyl-6-oxo-N-(2-propoxypropyl)-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 532536
• Molecular Formular: C13H20N2O3
• Molecular Mass: 252.3095
• Monoisotopic Mass: 252.14739251
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NCC(OCCC)C
• Canonical SMILES: CCCOC(CNC(=O)c1ccc(=O)n(c1)C)C
• InChI: InChI=1S/C13H20N2O3/c1-4-7-18-10(2)8-14-13(17)11-5-6-12(16)15(3)9-11/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,17)
• InChIKey: KMWYRMJRYDXJLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-6-oxo-N-(2-propoxypropyl)-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1-methyl-6-oxo-N-(2-propoxypropyl)pyridine-3-carboxamide
• Synonyms: 1-methyl-6-oxo-N-(2-propoxypropyl)-1,6-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.567245
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3412544
• LogD (pH = 7.4): 0.34125516
• Log P: 0.34125516
• Molar Refractivity: 70.395 cm^3
• Polarizability: 26.590725 Å^3
• Polar Surface Area: 58.64 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: 0.01
• LOG S: -2.36
• Polar Surface Area: 60.33 Å^2
• Rotatable Bonds: 6