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

• ChemBase编号: 832993
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1c(noc1CN(C(=O)CC12CC3CC(C1)CC(C2)C3)C)c1cnccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1cccnc1)C)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H26N4O2/c1-25(13-18-23-20(24-27-18)17-3-2-4-22-12-17)19(26)11-21-8-14-5-15(9-21)7-16(6-14)10-21/h2-4,12,14-16H,5-11,13H2,1H3
• InChIKey: IKHPFSNWSDIVDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8324065
• LogD (pH = 7.4): 2.8381097
• Log P: 2.838183
• 摩尔折射率: 112.363 cm^3
• 极化性: 39.62839 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.83
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5