2-chloro-N-[6-(4-methoxyphenoxy)pyridin-3-yl]pyridine-3-carboxamide

• ChemBase ID: 79128
• Molecular Formular: C18H14ClN3O3
• Molecular Mass: 355.77506
• Monoisotopic Mass: 355.072369
• SMILES: N(c1ccc(nc1)Oc1ccc(cc1)OC)C(=O)c1c(nccc1)Cl
• Canonical SMILES: COc1ccc(cc1)Oc1ccc(cn1)NC(=O)c1cccnc1Cl
• InChI: InChI=1S/C18H14ClN3O3/c1-24-13-5-7-14(8-6-13)25-16-9-4-12(11-21-16)22-18(23)15-3-2-10-20-17(15)19/h2-11H,1H3,(H,22,23)
• InChIKey: GMGCQIUAAMLEPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[6-(4-methoxyphenoxy)pyridin-3-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-[6-(4-methoxyphenoxy)pyridin-3-yl]pyridine-3-carboxamide
• Synonyms: N3-[6-(4-methoxyphenoxy)-3-pyridyl]-2-chloronicotinamide

Database IDs

• MDL Number: MFCD00177821
• PubChem SID: 162043891
• PubChem CID: 2774724

CALCULATED PROPERTIES

• Acid pKa: 10.03095
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3910515
• LogD (pH = 7.4): 3.3901155
• Log P: 3.391081
• Molar Refractivity: 96.1613 cm^3
• Polarizability: 35.96163 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true