N-[(3-chlorophenyl)methyl]-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methylacetamide

• ChemBase ID: 495808
• Molecular Formular: C16H17ClN2O3
• Molecular Mass: 320.77078
• Monoisotopic Mass: 320.09277009
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(Cc1cc(Cl)ccc1)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C16H17ClN2O3/c1-18(10-12-5-3-6-13(17)9-12)15(20)11-19-8-4-7-14(22-2)16(19)21/h3-9H,10-11H2,1-2H3
• InChIKey: DGNIGFXDOPPGRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methylacetamide
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-2-(3-methoxy-2-oxopyridin-1-yl)-N-methylacetamide
• Synonyms: N-(3-chlorobenzyl)-2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-methylacetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 51.54 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 1.63
• LOG S: -2.93

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.278542
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5534517
• LogD (pH = 7.4): 1.5534517
• Log P: 1.5534517
• Molar Refractivity: 86.7782 cm^3
• Polarizability: 32.53384 Å^3
• Polar Surface Area: 49.85 Å^2