2-(adamantan-1-yl)-N-ethyl-N-(oxan-4-yl)acetamide

• ChemBase编号: 480112
• 分子式: C19H31NO2
• 平均质量: 305.45494
• 单一同位素质量: 305.23547924
• SMILES: C(=O)(N(C1CCOCC1)CC)CC12CC3CC(C1)CC(C2)C3
• Canonical SMILES: CCN(C(=O)CC12CC3CC(C2)CC(C1)C3)C1CCOCC1
• InChI: InChI=1S/C19H31NO2/c1-2-20(17-3-5-22-6-4-17)18(21)13-19-10-14-7-15(11-19)9-16(8-14)12-19/h14-17H,2-13H2,1H3
• InChIKey: FTGFDLNJSKKZBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2708082
• LogD (pH = 7.4): 2.2708142
• Log P: 2.2708142
• 摩尔折射率: 87.7772 cm^3
• 极化性: 34.70744 Å^3
• 极化表面积: 29.54 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: 0
• Log P: 2.64
• LOG S: -3.68
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4