5-chloro-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 741922
• Molecular Formular: C15H16ClN3O3
• Molecular Mass: 321.75884
• Monoisotopic Mass: 321.08801907
• SMILES: c1(cc(c(=O)[nH]c1)Cl)C(=O)NCCCn1c(=O)cccc1C
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C15H16ClN3O3/c1-10-4-2-5-13(20)19(10)7-3-6-17-14(21)11-8-12(16)15(22)18-9-11/h2,4-5,8-9H,3,6-7H2,1H3,(H,17,21)(H,18,22)
• InChIKey: SFHKVRSBTGVRKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-chloro-N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]-6-oxo-1H-pyridine-3-carboxamide
• Synonyms: 5-chloro-N-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.243632
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.13958968
• LogD (pH = 7.4): -0.14499132
• Log P: -0.13951965
• Molar Refractivity: 87.2122 cm^3
• Polarizability: 31.47423 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.9
• LOG S: -2.09
• Polar Surface Area: 83.96 Å^2
• Rotatable Bonds: 5