6-cyano-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylpyridine-3-carboxamide

• ChemBase ID: 486386
• Molecular Formular: C16H13N3O3
• Molecular Mass: 295.29272
• Monoisotopic Mass: 295.09569129
• SMILES: C(=O)(N(CC(=O)c1ccc(cc1)O)C)c1cnc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N(CC(=O)c1ccc(cc1)O)C
• InChI: InChI=1S/C16H13N3O3/c1-19(10-15(21)11-3-6-14(20)7-4-11)16(22)12-2-5-13(8-17)18-9-12/h2-7,9,20H,10H2,1H3
• InChIKey: SXXHHZPDXZEYNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyano-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylpyridine-3-carboxamide
• IUPAC Traditional name: 6-cyano-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylpyridine-3-carboxamide
• Synonyms: 6-cyano-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.729209
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2216315
• LogD (pH = 7.4): 1.0586257
• Log P: 1.2241694
• Molar Refractivity: 80.0051 cm^3
• Polarizability: 29.902615 Å^3
• Polar Surface Area: 94.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.51
• LOG S: -1.47
• Polar Surface Area: 94.29 Å^2
• Rotatable Bonds: 4