2-(3-hydroxyadamantan-1-yl)-N-[1-(2-hydroxyphenyl)ethyl]acetamide

• ChemBase编号: 849230
• 分子式: C20H27NO3
• 平均质量: 329.43328
• 单一同位素质量: 329.19909373
• SMILES: C12(CC3(CC(C2)CC(C1)C3)O)CC(=O)NC(c1c(O)cccc1)C
• Canonical SMILES: O=C(CC12CC3CC(C1)CC(C2)(C3)O)NC(c1ccccc1O)C
• InChI: InChI=1S/C20H27NO3/c1-13(16-4-2-3-5-17(16)22)21-18(23)11-19-7-14-6-15(8-19)10-20(24,9-14)12-19/h2-5,13-15,22,24H,6-12H2,1H3,(H,21,23)
• InChIKey: KAESPPRAXDALIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.201877
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2513332
• LogD (pH = 7.4): 2.2446613
• Log P: 2.2514195
• 摩尔折射率: 92.3508 cm^3
• 极化性: 36.35217 Å^3
• 极化表面积: 69.56 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: 3
• 质子供体: 3
• Log P: 1.88
• LOG S: -2.63
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4