4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(3-phenylprop-2-yn-1-yl)-N-propylbenzamide

• ChemBase ID: 498920
• Molecular Formular: C24H25NO2
• Molecular Mass: 359.4608
• Monoisotopic Mass: 359.18852905
• SMILES: C(=O)(c1ccc(C#CC(O)(C)C)cc1)N(CC#Cc1ccccc1)CCC
• Canonical SMILES: CCCN(C(=O)c1ccc(cc1)C#CC(O)(C)C)CC#Cc1ccccc1
• InChI: InChI=1S/C24H25NO2/c1-4-18-25(19-8-11-20-9-6-5-7-10-20)23(26)22-14-12-21(13-15-22)16-17-24(2,3)27/h5-7,9-10,12-15,27H,4,18-19H2,1-3H3
• InChIKey: JUEUBDJQGAXVOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(3-phenylprop-2-yn-1-yl)-N-propylbenzamide
• IUPAC Traditional name: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(3-phenylprop-2-yn-1-yl)-N-propylbenzamide
• Synonyms: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(3-phenylprop-2-yn-1-yl)-N-propylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.709582
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7525315
• LogD (pH = 7.4): 4.7525315
• Log P: 4.7525315
• Molar Refractivity: 105.9517 cm^3
• Polarizability: 41.43278 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: 2.9
• LOG S: -4.3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 8