N-[3-methyl-1-(pyridin-3-yl)butyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase ID: 367548
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: C(=O)(NC(c1cnccc1)CC(C)C)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(CC(c1cccnc1)NC(=O)c1cccc(c1)OCC(=C)C)C
• InChI: InChI=1S/C21H26N2O2/c1-15(2)11-20(18-8-6-10-22-13-18)23-21(24)17-7-5-9-19(12-17)25-14-16(3)4/h5-10,12-13,15,20H,3,11,14H2,1-2,4H3,(H,23,24)
• InChIKey: CZWAZYHSENGSDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-methyl-1-(pyridin-3-yl)butyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC Traditional name: N-[3-methyl-1-(pyridin-3-yl)butyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• Synonyms: 3-[(2-methylprop-2-en-1-yl)oxy]-N-(3-methyl-1-pyridin-3-ylbutyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.598327
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9731922
• LogD (pH = 7.4): 4.041032
• Log P: 4.041988
• Molar Refractivity: 100.4891 cm^3
• Polarizability: 38.868496 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: 4.47
• LOG S: -4.19
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 8