2,5-dichloro-N-[2-(4-methoxyphenoxy)ethyl]pyridine-3-carboxamide

• ChemBase ID: 86879
• Molecular Formular: C15H14Cl2N2O3
• Molecular Mass: 341.18926
• Monoisotopic Mass: 340.03814768
• SMILES: n1cc(cc(c1Cl)C(=O)NCCOc1ccc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1)OCCNC(=O)c1cc(Cl)cnc1Cl
• InChI: InChI=1S/C15H14Cl2N2O3/c1-21-11-2-4-12(5-3-11)22-7-6-18-15(20)13-8-10(16)9-19-14(13)17/h2-5,8-9H,6-7H2,1H3,(H,18,20)
• InChIKey: ZZJKOKXFJDDAER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-N-[2-(4-methoxyphenoxy)ethyl]pyridine-3-carboxamide
• IUPAC Traditional name: 2,5-dichloro-N-[2-(4-methoxyphenoxy)ethyl]pyridine-3-carboxamide
• Synonyms: 2,5-dichloro-N-[2-(4-methoxyphenoxy)ethyl]nicotinamide

Database IDs

• MDL Number: MFCD01765449
• PubChem SID: 162073995
• PubChem CID: 2800637

CALCULATED PROPERTIES

• Acid pKa: 12.253701
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7445345
• LogD (pH = 7.4): 2.7445292
• Log P: 2.7445347
• Molar Refractivity: 85.5625 cm^3
• Polarizability: 32.657856 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true