4-[(2-methylprop-2-en-1-yl)oxy]-N-[3-(propan-2-yloxy)propyl]benzamide

• ChemBase ID: 705479
• Molecular Formular: C17H25NO3
• Molecular Mass: 291.3853
• Monoisotopic Mass: 291.18344367
• SMILES: C(=O)(c1ccc(OCC(=C)C)cc1)NCCCOC(C)C
• Canonical SMILES: CC(=C)COc1ccc(cc1)C(=O)NCCCOC(C)C
• InChI: InChI=1S/C17H25NO3/c1-13(2)12-21-16-8-6-15(7-9-16)17(19)18-10-5-11-20-14(3)4/h6-9,14H,1,5,10-12H2,2-4H3,(H,18,19)
• InChIKey: HAJLABBYGFYTKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methylprop-2-en-1-yl)oxy]-N-[3-(propan-2-yloxy)propyl]benzamide
• IUPAC Traditional name: N-(3-isopropoxypropyl)-4-[(2-methylprop-2-en-1-yl)oxy]benzamide
• Synonyms: N-(3-isopropoxypropyl)-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.061146
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.650869
• LogD (pH = 7.4): 2.6508691
• Log P: 2.6508691
• Molar Refractivity: 85.0173 cm^3
• Polarizability: 32.69914 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.45
• LOG S: -4.27
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 9