2-(adamantan-1-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 358227
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: C(=O)(N(Cc1ccncc1)CC1OCCC1)CC12CC3CC(C2)CC(C1)C3
• Canonical SMILES: O=C(N(Cc1ccncc1)CC1CCCO1)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C23H32N2O2/c26-22(14-23-11-18-8-19(12-23)10-20(9-18)13-23)25(16-21-2-1-7-27-21)15-17-3-5-24-6-4-17/h3-6,18-21H,1-2,7-16H2
• InChIKey: UAYRZISORXHARV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-(1-adamantyl)-N-(4-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7686048
• LogD (pH = 7.4): 2.8765903
• Log P: 2.8782098
• 摩尔折射率: 105.2635 cm^3
• 极化性: 41.55887 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.16
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6