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

• ChemBase ID: 746872
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: C(=O)(c1ccc(OCC(=C)C)cc1)NCCCc1cnccc1
• Canonical SMILES: CC(=C)COc1ccc(cc1)C(=O)NCCCc1cccnc1
• InChI: InChI=1S/C19H22N2O2/c1-15(2)14-23-18-9-7-17(8-10-18)19(22)21-12-4-6-16-5-3-11-20-13-16/h3,5,7-11,13H,1,4,6,12,14H2,2H3,(H,21,22)
• InChIKey: XCWFYMDBXWRREF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.062164
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0120766
• LogD (pH = 7.4): 3.1032014
• Log P: 3.1045325
• Molar Refractivity: 91.7527 cm^3
• Polarizability: 35.182327 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.21
• LOG S: -2.91
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 8