3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]benzamide

• ChemBase ID: 572313
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: n1(c(ncc1)C)CCCNC(=O)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)NCCCn1ccnc1C
• InChI: InChI=1S/C19H23N3O2/c1-15-20-11-13-22(15)12-5-10-21-18(23)17-7-4-6-16(14-17)8-9-19(2,3)24/h4,6-7,11,13-14,24H,5,10,12H2,1-3H3,(H,21,23)
• InChIKey: DBPYTBFHJIFJHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[3-(2-methylimidazol-1-yl)propyl]benzamide
• Synonyms: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.673947
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.52827984
• LogD (pH = 7.4): 1.2961855
• Log P: 1.5411595
• Molar Refractivity: 92.7845 cm^3
• Polarizability: 35.574997 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.84
• LOG S: -3.14
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 7