3-acetamido-N-[(2-phenoxypyridin-3-yl)methyl]benzamide

• ChemBase ID: 683098
• Molecular Formular: C21H19N3O3
• Molecular Mass: 361.39386
• Monoisotopic Mass: 361.14264148
• SMILES: c1(c(CNC(=O)c2cc(NC(=O)C)ccc2)cccn1)Oc1ccccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(=O)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C21H19N3O3/c1-15(25)24-18-9-5-7-16(13-18)20(26)23-14-17-8-6-12-22-21(17)27-19-10-3-2-4-11-19/h2-13H,14H2,1H3,(H,23,26)(H,24,25)
• InChIKey: XROHYICFXCLQHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamido-N-[(2-phenoxypyridin-3-yl)methyl]benzamide
• IUPAC Traditional name: 3-acetamido-N-[(2-phenoxypyridin-3-yl)methyl]benzamide
• Synonyms: 3-(acetylamino)-N-[(2-phenoxy-3-pyridinyl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.87734
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8867521
• LogD (pH = 7.4): 2.886817
• Log P: 2.886818
• Molar Refractivity: 103.9061 cm^3
• Polarizability: 38.90274 Å^3
• Polar Surface Area: 80.32 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: 2.74
• LOG S: -5.44
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 6