N-(2-hydroxyethyl)-N,3,5-trimethyladamantane-1-carboxamide

• ChemBase编号: 425205
• 分子式: C16H27NO2
• 平均质量: 265.39108
• 单一同位素质量: 265.20417911
• SMILES: C12(C(=O)N(CCO)C)CC3(CC(C1)(CC(C2)C3)C)C
• Canonical SMILES: OCCN(C(=O)C12CC3CC(C2)(CC(C1)(C3)C)C)C
• InChI: InChI=1S/C16H27NO2/c1-14-6-12-7-15(2,9-14)11-16(8-12,10-14)13(19)17(3)4-5-18/h12,18H,4-11H2,1-3H3
• InChIKey: VOUJLXJWNCJXPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N,3,5-trimethyladamantane-1-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N,3,5-trimethyladamantane-1-carboxamide
• 别名: N-(2-hydroxyethyl)-N,3,5-trimethyladamantane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.574821
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9301405
• LogD (pH = 7.4): 1.9301776
• Log P: 1.930178
• 摩尔折射率: 75.2464 cm^3
• 极化性: 29.839233 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.44
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3