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

• ChemBase编号: 742530
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: c1(ncc[nH]1)C(NC(=O)CC12CC3CC(C1)CC(C2)C3)C
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NC(c1ncc[nH]1)C
• InChI: InChI=1S/C17H25N3O/c1-11(16-18-2-3-19-16)20-15(21)10-17-7-12-4-13(8-17)6-14(5-12)9-17/h2-3,11-14H,4-10H2,1H3,(H,18,19)(H,20,21)
• InChIKey: GQROIUFJCVHZFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-[1-(1H-imidazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-[1-(1H-imidazol-2-yl)ethyl]acetamide
• 别名: 2-(1-adamantyl)-N-[1-(1H-imidazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.487691
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.381494
• LogD (pH = 7.4): 1.9556655
• Log P: 1.9770778
• 摩尔折射率: 81.0447 cm^3
• 极化性: 31.943626 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.23
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4