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

• ChemBase编号: 620785
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1c(onc1c1ccncc1)C(NC(=O)CC12CC3CC(C2)CC(C1)C3)C
• Canonical SMILES: CC(c1onc(n1)c1ccncc1)NC(=O)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H26N4O2/c1-13(20-24-19(25-27-20)17-2-4-22-5-3-17)23-18(26)12-21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,13-16H,6-12H2,1H3,(H,23,26)
• InChIKey: SIEVTRZZSPCEBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.606523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.126544
• LogD (pH = 7.4): 3.1270826
• Log P: 3.127092
• 摩尔折射率: 111.9602 cm^3
• 极化性: 39.626713 Å^3
• 极化表面积: 80.91 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: 1
• Log P: 2.58
• LOG S: -4.08
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5