N-[(4-acetylmorpholin-2-yl)methyl]-5-chloro-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 865496
• Molecular Formular: C13H16ClN3O4
• Molecular Mass: 313.73684
• Monoisotopic Mass: 313.08293369
• SMILES: c1(cc(c(=O)[nH]c1)Cl)C(=O)NCC1CN(C(=O)C)CCO1
• Canonical SMILES: CC(=O)N1CCOC(C1)CNC(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C13H16ClN3O4/c1-8(18)17-2-3-21-10(7-17)6-16-12(19)9-4-11(14)13(20)15-5-9/h4-5,10H,2-3,6-7H2,1H3,(H,15,20)(H,16,19)
• InChIKey: QICPGNYPPZKBRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-acetylmorpholin-2-yl)methyl]-5-chloro-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(4-acetylmorpholin-2-yl)methyl]-5-chloro-6-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[(4-acetylmorpholin-2-yl)methyl]-5-chloro-6-oxo-1,6-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.243603
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3838297
• LogD (pH = 7.4): -1.3892317
• Log P: -1.3837596
• Molar Refractivity: 76.5897 cm^3
• Polarizability: 29.071205 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.92
• LOG S: -1.16
• Polar Surface Area: 91.5 Å^2
• Rotatable Bonds: 3