2,6-dichloro-N-[3-(propan-2-yloxy)phenyl]pyridine-4-carboxamide

• ChemBase ID: 85885
• Molecular Formular: C15H14Cl2N2O2
• Molecular Mass: 325.18986
• Monoisotopic Mass: 324.04323306
• SMILES: n1c(cc(cc1Cl)C(=O)Nc1cc(ccc1)OC(C)C)Cl
• Canonical SMILES: CC(Oc1cccc(c1)NC(=O)c1cc(Cl)nc(c1)Cl)C
• InChI: InChI=1S/C15H14Cl2N2O2/c1-9(2)21-12-5-3-4-11(8-12)18-15(20)10-6-13(16)19-14(17)7-10/h3-9H,1-2H3,(H,18,20)
• InChIKey: UOLTUWMWGYUWMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-N-[3-(propan-2-yloxy)phenyl]pyridine-4-carboxamide
• IUPAC Traditional name: 2,6-dichloro-N-(3-isopropoxyphenyl)pyridine-4-carboxamide
• Synonyms: N4-(3-isopropoxyphenyl)-2,6-dichloroisonicotinamide

Database IDs

• MDL Number: MFCD00112219
• PubChem SID: 162073001
• PubChem CID: 2796722

CALCULATED PROPERTIES

• Acid pKa: 11.165139
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.111613
• LogD (pH = 7.4): 4.1115427
• Log P: 4.1116138
• Molar Refractivity: 86.7974 cm^3
• Polarizability: 32.151817 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true