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

• ChemBase ID: 412383
• Molecular Formular: C19H20N2O2
• Molecular Mass: 308.3743
• Monoisotopic Mass: 308.15247789
• SMILES: C(#Cc1cc(C(=O)NCCc2ncccc2)ccc1)C(O)(C)C
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)NCCc1ccccn1
• InChI: InChI=1S/C19H20N2O2/c1-19(2,23)11-9-15-6-5-7-16(14-15)18(22)21-13-10-17-8-3-4-12-20-17/h3-8,12,14,23H,10,13H2,1-2H3,(H,21,22)
• InChIKey: UBNQHABHVILPQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.673556
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2324965
• LogD (pH = 7.4): 2.2759085
• Log P: 2.2764933
• Molar Refractivity: 88.1708 cm^3
• Polarizability: 34.255478 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.98
• LOG S: -0.99
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 6