3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(pentan-3-yl)-N-propylbenzamide

• ChemBase ID: 564910
• Molecular Formular: C20H29NO2
• Molecular Mass: 315.44976
• Monoisotopic Mass: 315.21982917
• SMILES: C(=O)(N(C(CC)CC)CCC)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: CCCN(C(=O)c1cccc(c1)C#CC(O)(C)C)C(CC)CC
• InChI: InChI=1S/C20H29NO2/c1-6-14-21(18(7-2)8-3)19(22)17-11-9-10-16(15-17)12-13-20(4,5)23/h9-11,15,18,23H,6-8,14H2,1-5H3
• InChIKey: NWPYWMCIGCVJCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(pentan-3-yl)-N-propylbenzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(pentan-3-yl)-N-propylbenzamide
• Synonyms: N-(1-ethylpropyl)-3-(3-hydroxy-3-methyl-1-butyn-1-yl)-N-propylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.71274
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.372642
• LogD (pH = 7.4): 4.372642
• Log P: 4.3726425
• Molar Refractivity: 93.9226 cm^3
• Polarizability: 36.616764 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.08
• LOG S: -5.36
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4