methyl 2-(3-acetamidophenyl)-6-methylpyridine-4-carboxylate

• ChemBase ID: 320429
• Molecular Formular: C16H16N2O3
• Molecular Mass: 284.30984
• Monoisotopic Mass: 284.11609238
• SMILES: n1c(cc(C(=O)OC)cc1C)c1cc(NC(=O)C)ccc1
• Canonical SMILES: COC(=O)c1cc(C)nc(c1)c1cccc(c1)NC(=O)C
• InChI: InChI=1S/C16H16N2O3/c1-10-7-13(16(20)21-3)9-15(17-10)12-5-4-6-14(8-12)18-11(2)19/h4-9H,1-3H3,(H,18,19)
• InChIKey: VURSEFODSUKOOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-acetamidophenyl)-6-methylpyridine-4-carboxylate
• IUPAC Traditional name: methyl 2-(3-acetamidophenyl)-6-methylpyridine-4-carboxylate
• Synonyms: methyl 2-[3-(acetylamino)phenyl]-6-methylisonicotinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.127044
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1571727
• LogD (pH = 7.4): 2.1611555
• Log P: 2.1612065
• Molar Refractivity: 80.1451 cm^3
• Polarizability: 31.44365 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.56
• LOG S: -3.46
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 4