2,6-dihydroxy-N-[1-(3-hydroxyadamantan-1-yl)ethyl]benzamide

• ChemBase ID: 738740
• Molecular Formular: C19H25NO4
• Molecular Mass: 331.4061
• Monoisotopic Mass: 331.17835829
• SMILES: C(=O)(c1c(O)cccc1O)NC(C12CC3(CC(C1)CC(C2)C3)O)C
• Canonical SMILES: CC(C12CC3CC(C1)CC(C2)(C3)O)NC(=O)c1c(O)cccc1O
• InChI: InChI=1S/C19H25NO4/c1-11(20-17(23)16-14(21)3-2-4-15(16)22)18-6-12-5-13(7-18)9-19(24,8-12)10-18/h2-4,11-13,21-22,24H,5-10H2,1H3,(H,20,23)
• InChIKey: HFTRYADNCWVQBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dihydroxy-N-[1-(3-hydroxyadamantan-1-yl)ethyl]benzamide
• IUPAC Traditional name: 2,6-dihydroxy-N-[1-(3-hydroxyadamantan-1-yl)ethyl]benzamide
• Synonyms: 2,6-dihydroxy-N-[1-(3-hydroxy-1-adamantyl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.039066
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 3.2664447
• LogD (pH = 7.4): 3.1777666
• Log P: 3.267689
• Molar Refractivity: 90.2803 cm^3
• Polarizability: 34.926834 Å^3
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 3.43
• LOG S: -3.97
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 3