N-[1-(cyclohex-1-en-1-yl)ethyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

• ChemBase ID: 762465
• Molecular Formular: C20H25NO2
• Molecular Mass: 311.418
• Monoisotopic Mass: 311.18852905
• SMILES: C(=O)(NC(C1=CCCCC1)C)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: CC(C1=CCCCC1)NC(=O)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C20H25NO2/c1-15(17-9-5-4-6-10-17)21-19(22)18-11-7-8-16(14-18)12-13-20(2,3)23/h7-9,11,14-15,23H,4-6,10H2,1-3H3,(H,21,22)
• InChIKey: DJFIIYONWHXCGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohex-1-en-1-yl)ethyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• IUPAC Traditional name: N-[1-(cyclohex-1-en-1-yl)ethyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• Synonyms: N-(1-cyclohex-1-en-1-ylethyl)-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.682031
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.6544404
• LogD (pH = 7.4): 3.6544404
• Log P: 3.6544406
• Molar Refractivity: 92.4747 cm^3
• Polarizability: 35.645176 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.48
• LOG S: -5.3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5