2-(adamantan-1-ylsulfanyl)-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide

• ChemBase ID: 410497
• Molecular Formular: C17H25N3OS
• Molecular Mass: 319.4649
• Monoisotopic Mass: 319.17183344
• SMILES: C12(SCC(=O)N(Cc3ncc[nH]3)C)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(N(Cc1ncc[nH]1)C)CSC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C17H25N3OS/c1-20(10-15-18-2-3-19-15)16(21)11-22-17-7-12-4-13(8-17)6-14(5-12)9-17/h2-3,12-14H,4-11H2,1H3,(H,18,19)
• InChIKey: ZEQDYWDKFNCXOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-ylsulfanyl)-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
• IUPAC Traditional name: 2-(adamantan-1-ylsulfanyl)-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
• Synonyms: 2-(1-adamantylthio)-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.607365
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.85949713
• LogD (pH = 7.4): 1.4651588
• Log P: 1.4898804
• Molar Refractivity: 89.3983 cm^3
• Polarizability: 35.012 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.6
• LOG S: -3.75
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5