2-(adamantan-1-yl)-N-[1-(1,3-thiazol-5-yl)propan-2-yl]acetamide

• ChemBase ID: 581257
• Molecular Formular: C18H26N2OS
• Molecular Mass: 318.47684
• Monoisotopic Mass: 318.17658446
• SMILES: C12(CC(=O)NC(Cc3scnc3)C)CC3CC(C1)CC(C2)C3
• Canonical SMILES: CC(Cc1scnc1)NC(=O)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C18H26N2OS/c1-12(2-16-10-19-11-22-16)20-17(21)9-18-6-13-3-14(7-18)5-15(4-13)8-18/h10-15H,2-9H2,1H3,(H,20,21)
• InChIKey: HEOAOOUIOSXFAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)-N-[1-(1,3-thiazol-5-yl)propan-2-yl]acetamide
• IUPAC Traditional name: 2-(adamantan-1-yl)-N-[1-(1,3-thiazol-5-yl)propan-2-yl]acetamide
• Synonyms: 2-(1-adamantyl)-N-[1-methyl-2-(1,3-thiazol-5-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 2.949987
• LogD (pH = 7.4): 2.9500844
• Log P: 2.9500856
• Molar Refractivity: 88.5457 cm^3
• Polarizability: 34.749367 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.399073
• H Acceptors: 2

供应商提供(Chembridge)

• H Donor: 1
• Log P: 3.11
• LOG S: -4.18
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2