N-[1-(3-hydroxyadamantan-1-yl)ethyl]-1H-imidazole-2-carboxamide

• ChemBase编号: 632338
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: C12(CC3(CC(C1)CC(C2)C3)O)C(NC(=O)c1ncc[nH]1)C
• Canonical SMILES: CC(C12CC3CC(C1)CC(C2)(C3)O)NC(=O)c1ncc[nH]1
• InChI: InChI=1S/C16H23N3O2/c1-10(19-14(20)13-17-2-3-18-13)15-5-11-4-12(6-15)8-16(21,7-11)9-15/h2-3,10-12,21H,4-9H2,1H3,(H,17,18)(H,19,20)
• InChIKey: LMEPOKGOJHSTBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-hydroxyadamantan-1-yl)ethyl]-1H-imidazole-2-carboxamide
• IUPAC传统名: N-[1-(3-hydroxyadamantan-1-yl)ethyl]-1H-imidazole-2-carboxamide
• 别名: N-[1-(3-hydroxy-1-adamantyl)ethyl]-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.862191
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.8314823
• LogD (pH = 7.4): 0.83242345
• Log P: 0.83389443
• 摩尔折射率: 78.7505 cm^3
• 极化性: 30.53976 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.23
• LOG S: -2.36
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3