4-[(2-methylprop-2-en-1-yl)oxy]-N-[1-(pyrazin-2-yl)propan-2-yl]benzamide

• ChemBase ID: 554554
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: C(=O)(NC(Cc1nccnc1)C)c1ccc(OCC(=C)C)cc1
• Canonical SMILES: CC(Cc1nccnc1)NC(=O)c1ccc(cc1)OCC(=C)C
• InChI: InChI=1S/C18H21N3O2/c1-13(2)12-23-17-6-4-15(5-7-17)18(22)21-14(3)10-16-11-19-8-9-20-16/h4-9,11,14H,1,10,12H2,2-3H3,(H,21,22)
• InChIKey: HGZPYLKCUYQIFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methylprop-2-en-1-yl)oxy]-N-[1-(pyrazin-2-yl)propan-2-yl]benzamide
• IUPAC Traditional name: 4-[(2-methylprop-2-en-1-yl)oxy]-N-[1-(pyrazin-2-yl)propan-2-yl]benzamide
• Synonyms: 4-[(2-methylprop-2-en-1-yl)oxy]-N-(1-methyl-2-pyrazin-2-ylethyl)benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.19
• LOG S: -3.34
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 1.8886853
• LogD (pH = 7.4): 1.8886899
• Log P: 1.8886899
• Molar Refractivity: 88.8358 cm^3
• Polarizability: 34.282654 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.153375
• H Acceptors: 4
• H Donor: 1