N-methyl-2-(3-propoxyphenyl)pyridine-4-carboxamide

• ChemBase ID: 660094
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: C(=O)(c1cc(c2cc(OCCC)ccc2)ncc1)NC
• Canonical SMILES: CCCOc1cccc(c1)c1nccc(c1)C(=O)NC
• InChI: InChI=1S/C16H18N2O2/c1-3-9-20-14-6-4-5-12(10-14)15-11-13(7-8-18-15)16(19)17-2/h4-8,10-11H,3,9H2,1-2H3,(H,17,19)
• InChIKey: DUIXQUFXCIOBJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(3-propoxyphenyl)pyridine-4-carboxamide
• IUPAC Traditional name: N-methyl-2-(3-propoxyphenyl)pyridine-4-carboxamide
• Synonyms: N-methyl-2-(3-propoxyphenyl)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.354225
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.583967
• LogD (pH = 7.4): 2.5846162
• Log P: 2.5846245
• Molar Refractivity: 78.3762 cm^3
• Polarizability: 31.269897 Å^3
• Polar Surface Area: 51.22 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: 2.33
• LOG S: -3.16
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5