N-(2,2-dimethyloxan-4-yl)-N-ethyl-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

• ChemBase ID: 429996
• Molecular Formular: C21H29NO3
• Molecular Mass: 343.45986
• Monoisotopic Mass: 343.21474379
• SMILES: C(=O)(N(C1CC(OCC1)(C)C)CC)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)C#CC(O)(C)C)C1CCOC(C1)(C)C
• InChI: InChI=1S/C21H29NO3/c1-6-22(18-11-13-25-21(4,5)15-18)19(23)17-9-7-8-16(14-17)10-12-20(2,3)24/h7-9,14,18,24H,6,11,13,15H2,1-5H3
• InChIKey: OUKXRQHTSBZESP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethyloxan-4-yl)-N-ethyl-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• IUPAC Traditional name: N-(2,2-dimethyloxan-4-yl)-N-ethyl-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• Synonyms: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethyl-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.71274
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6900296
• LogD (pH = 7.4): 2.6900296
• Log P: 2.6900299
• Molar Refractivity: 98.7157 cm^3
• Polarizability: 38.41431 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.33
• LOG S: -2.84
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5