N-[3-(4-chlorophenoxy)-2-hydroxypropyl]-2,6-dimethylpyridine-4-carboxamide

• ChemBase ID: 630962
• Molecular Formular: C17H19ClN2O3
• Molecular Mass: 334.79736
• Monoisotopic Mass: 334.10842016
• SMILES: C(=O)(c1cc(nc(c1)C)C)NCC(COc1ccc(Cl)cc1)O
• Canonical SMILES: OC(COc1ccc(cc1)Cl)CNC(=O)c1cc(C)nc(c1)C
• InChI: InChI=1S/C17H19ClN2O3/c1-11-7-13(8-12(2)20-11)17(22)19-9-15(21)10-23-16-5-3-14(18)4-6-16/h3-8,15,21H,9-10H2,1-2H3,(H,19,22)
• InChIKey: HSJDCMCHYHWBRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-chlorophenoxy)-2-hydroxypropyl]-2,6-dimethylpyridine-4-carboxamide
• IUPAC Traditional name: N-[3-(4-chlorophenoxy)-2-hydroxypropyl]-2,6-dimethylpyridine-4-carboxamide
• Synonyms: N-[3-(4-chlorophenoxy)-2-hydroxypropyl]-2,6-dimethylisonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.900581
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.630905
• LogD (pH = 7.4): 1.7092899
• Log P: 1.7103894
• Molar Refractivity: 88.3787 cm^3
• Polarizability: 34.099117 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.86
• LOG S: -4.08
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 6