2-[(2-methylprop-2-en-1-yl)oxy]-N-[(5-methylpyrazin-2-yl)methyl]benzamide

• ChemBase ID: 387074
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: c1(C(=O)NCc2ncc(nc2)C)c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C17H19N3O2/c1-12(2)11-22-16-7-5-4-6-15(16)17(21)20-10-14-9-18-13(3)8-19-14/h4-9H,1,10-11H2,2-3H3,(H,20,21)
• InChIKey: RPCDHUQPAVTYLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methylprop-2-en-1-yl)oxy]-N-[(5-methylpyrazin-2-yl)methyl]benzamide
• IUPAC Traditional name: 2-[(2-methylprop-2-en-1-yl)oxy]-N-[(5-methylpyrazin-2-yl)methyl]benzamide
• Synonyms: 2-[(2-methylprop-2-en-1-yl)oxy]-N-[(5-methylpyrazin-2-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.934472
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3664571
• LogD (pH = 7.4): 1.366472
• Log P: 1.3664724
• Molar Refractivity: 84.3091 cm^3
• Polarizability: 32.3667 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.18
• LOG S: -3.23
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6