2-(adamantan-1-yl)-N-[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]acetamide

• ChemBase ID: 845946
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: c1(n(ccn1)C)C(CNC(=O)CC12CC3CC(C1)CC(C2)C3)O
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NCC(c1nccn1C)O
• InChI: InChI=1S/C18H27N3O2/c1-21-3-2-19-17(21)15(22)11-20-16(23)10-18-7-12-4-13(8-18)6-14(5-12)9-18/h2-3,12-15,22H,4-11H2,1H3,(H,20,23)
• InChIKey: XLAHSYBNAXXGHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)-N-[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(adamantan-1-yl)-N-[2-hydroxy-2-(1-methylimidazol-2-yl)ethyl]acetamide
• Synonyms: 2-(1-adamantyl)-N-[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.191877
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.80233824
• LogD (pH = 7.4): 1.1462243
• Log P: 1.1538439
• Molar Refractivity: 87.4851 cm^3
• Polarizability: 34.332676 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.29
• LOG S: -2.62
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5