5-[2-(benzyloxy)phenyl]pyridine-3-carboxamide

• ChemBase ID: 833820
• Molecular Formular: C19H16N2O2
• Molecular Mass: 304.34254
• Monoisotopic Mass: 304.12117776
• SMILES: c1(C(=O)N)cc(c2c(OCc3ccccc3)cccc2)cnc1
• Canonical SMILES: NC(=O)c1cncc(c1)c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C19H16N2O2/c20-19(22)16-10-15(11-21-12-16)17-8-4-5-9-18(17)23-13-14-6-2-1-3-7-14/h1-12H,13H2,(H2,20,22)
• InChIKey: MWFFXHHKOPQZEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(benzyloxy)phenyl]pyridine-3-carboxamide
• IUPAC Traditional name: 5-[2-(benzyloxy)phenyl]pyridine-3-carboxamide
• Synonyms: 5-[2-(benzyloxy)phenyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.515378
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.818639
• LogD (pH = 7.4): 2.820221
• Log P: 2.820241
• Molar Refractivity: 89.1915 cm^3
• Polarizability: 35.35699 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.91
• LOG S: -3.91
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 5