N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase ID: 422174
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)NCCCn1c(=O)cccc1C
• Canonical SMILES: O=C(c1nc2ccccc2[nH]c1=O)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C18H18N4O3/c1-12-6-4-9-15(23)22(12)11-5-10-19-17(24)16-18(25)21-14-8-3-2-7-13(14)20-16/h2-4,6-9H,5,10-11H2,1H3,(H,19,24)(H,21,25)
• InChIKey: FUECJDBDEBTKIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-3-oxo-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC Traditional name: N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]-3-oxo-4H-quinoxaline-2-carboxamide
• Synonyms: N-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propyl]-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.999992
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.936327
• LogD (pH = 7.4): 0.9362247
• Log P: 0.93632835
• Molar Refractivity: 99.1259 cm^3
• Polarizability: 34.831333 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.82
• LOG S: -2.37
• Polar Surface Area: 96.85 Å^2
• Rotatable Bonds: 5