N-ethyl-2-(3-hydroxyadamantan-1-yl)-N-(oxan-4-ylmethyl)acetamide

• ChemBase编号: 865755
• 分子式: C20H33NO3
• 平均质量: 335.48092
• 单一同位素质量: 335.24604392
• SMILES: C12(CC(=O)N(CC3CCOCC3)CC)CC3(CC(C2)CC(C1)C3)O
• Canonical SMILES: CCN(C(=O)CC12CC3CC(C1)CC(C2)(C3)O)CC1CCOCC1
• InChI: InChI=1S/C20H33NO3/c1-2-21(13-15-3-5-24-6-4-15)18(22)12-19-8-16-7-17(9-19)11-20(23,10-16)14-19/h15-17,23H,2-14H2,1H3
• InChIKey: UIKXMHVZTFRURW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(3-hydroxyadamantan-1-yl)-N-(oxan-4-ylmethyl)acetamide
• IUPAC传统名: N-ethyl-2-(3-hydroxyadamantan-1-yl)-N-(oxan-4-ylmethyl)acetamide
• 别名: N-ethyl-2-(3-hydroxy-1-adamantyl)-N-(tetrahydro-2H-pyran-4-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.416204
• LogD (pH = 7.4): 1.4162077
• Log P: 1.4162077
• 摩尔折射率: 94.2773 cm^3
• 极化性: 37.17365 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.14
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5