2-(adamantan-1-yl)-N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]acetamide

• ChemBase ID: 712415
• Molecular Formular: C18H27N3O
• Molecular Mass: 301.42648
• Monoisotopic Mass: 301.2154125
• SMILES: n1c([nH]cc1C)CCNC(=O)CC12CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NCCc1[nH]cc(n1)C
• InChI: InChI=1S/C18H27N3O/c1-12-11-20-16(21-12)2-3-19-17(22)10-18-7-13-4-14(8-18)6-15(5-13)9-18/h11,13-15H,2-10H2,1H3,(H,19,22)(H,20,21)
• InChIKey: LHQOKJMSZUFQOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)-N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(adamantan-1-yl)-N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]acetamide
• Synonyms: 2-(1-adamantyl)-N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.32423
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.92034316
• LogD (pH = 7.4): 1.7372463
• Log P: 1.7766964
• Molar Refractivity: 85.8417 cm^3
• Polarizability: 33.709965 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.55
• LOG S: -3.58
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5