N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 642717
• Molecular Formular: C16H17ClN2O3
• Molecular Mass: 320.77078
• Monoisotopic Mass: 320.09277009
• SMILES: c1(C(=O)N(Cc2c(ccc(c2)Cl)OC)CC)c[nH]c(=O)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(=O)[nH]c1)Cc1cc(Cl)ccc1OC
• InChI: InChI=1S/C16H17ClN2O3/c1-3-19(16(21)11-4-7-15(20)18-9-11)10-12-8-13(17)5-6-14(12)22-2/h4-9H,3,10H2,1-2H3,(H,18,20)
• InChIKey: PZBSVSSQVVVGQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.587076
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.619976
• LogD (pH = 7.4): 1.6197298
• Log P: 1.6199797
• Molar Refractivity: 86.2893 cm^3
• Polarizability: 32.51273 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.87
• LOG S: -3.14
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 5