[2-(adamantan-1-yl)ethyl](methyl){[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 543222
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: n1c(noc1CN(CCC12CC3CC(C2)CC(C1)C3)C)c1ncccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccccn1)CCC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H28N4O/c1-25(14-19-23-20(24-26-19)18-4-2-3-6-22-18)7-5-21-11-15-8-16(12-21)10-17(9-15)13-21/h2-4,6,15-17H,5,7-14H2,1H3
• InChIKey: WSHVVQCQRWPIMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(adamantan-1-yl)ethyl](methyl){[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: [2-(adamantan-1-yl)ethyl](methyl){[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 2-(1-adamantyl)-N-methyl-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7831078
• LogD (pH = 7.4): 3.5301971
• Log P: 4.106242
• 摩尔折射率: 112.3655 cm^3
• 极化性: 39.952774 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 4.04
• LOG S: -3.48
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6