3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[2-(1H-indol-3-yl)ethyl]benzamide

• ChemBase ID: 520465
• Molecular Formular: C22H22N2O2
• Molecular Mass: 346.42228
• Monoisotopic Mass: 346.16812795
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H22N2O2/c1-22(2,26)12-10-16-6-5-7-17(14-16)21(25)23-13-11-18-15-24-20-9-4-3-8-19(18)20/h3-9,14-15,24,26H,11,13H2,1-2H3,(H,23,25)
• InChIKey: NRQGQMNGOJBRBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[2-(1H-indol-3-yl)ethyl]benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[2-(1H-indol-3-yl)ethyl]benzamide
• Synonyms: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[2-(1H-indol-3-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.672194
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.5631042
• LogD (pH = 7.4): 3.5631042
• Log P: 3.5631044
• Molar Refractivity: 101.992 cm^3
• Polarizability: 40.388603 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.47
• LOG S: -3.83
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 6