N-[2-(4-tert-butylphenoxy)pyridin-3-yl]-6-chloropyridine-3-carboxamide

• ChemBase ID: 84826
• Molecular Formular: C21H20ClN3O2
• Molecular Mass: 381.8554
• Monoisotopic Mass: 381.12440458
• SMILES: N(c1cccnc1Oc1ccc(cc1)C(C)(C)C)C(=O)c1ccc(nc1)Cl
• Canonical SMILES: Clc1ccc(cn1)C(=O)Nc1cccnc1Oc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C21H20ClN3O2/c1-21(2,3)15-7-9-16(10-8-15)27-20-17(5-4-12-23-20)25-19(26)14-6-11-18(22)24-13-14/h4-13H,1-3H3,(H,25,26)
• InChIKey: YVKACEQZCGMWHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-tert-butylphenoxy)pyridin-3-yl]-6-chloropyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(4-tert-butylphenoxy)pyridin-3-yl]-6-chloropyridine-3-carboxamide
• Synonyms: N-{2-[4-(tert-Butyl)phenoxy]pyridin-3-yl}-6-chloronicotinamide

Database IDs

• MDL Number: MFCD01935717
• PubChem SID: 162071942
• PubChem CID: 2794942

CALCULATED PROPERTIES

• Acid pKa: 9.105123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.0936565
• LogD (pH = 7.4): 5.0857353
• Log P: 5.0938087
• Molar Refractivity: 108.364 cm^3
• Polarizability: 40.692963 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false