N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide

• ChemBase ID: 578535
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: C(=O)(c1cc(OCC(=C)C)ccc1)N(CCc1c[nH]nc1)C
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C17H21N3O2/c1-13(2)12-22-16-6-4-5-15(9-16)17(21)20(3)8-7-14-10-18-19-11-14/h4-6,9-11H,1,7-8,12H2,2-3H3,(H,18,19)
• InChIKey: AMUMKRBIDOEMRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
• IUPAC Traditional name: N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
• Synonyms: N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.29559
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4053555
• LogD (pH = 7.4): 2.4054945
• Log P: 2.4054964
• Molar Refractivity: 87.8927 cm^3
• Polarizability: 32.88416 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.97
• LOG S: -3.06
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 7