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

• ChemBase编号: 383328
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: n1c(noc1COC)CNC(=O)CC12CC3CC(C2)CC(C1)C3
• Canonical SMILES: COCc1onc(n1)CNC(=O)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C17H25N3O3/c1-22-10-16-19-14(20-23-16)9-18-15(21)8-17-5-11-2-12(6-17)4-13(3-11)7-17/h11-13H,2-10H2,1H3,(H,18,21)
• InChIKey: SSWGKFIQSKSPJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.920167
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7634536
• LogD (pH = 7.4): 1.7634526
• Log P: 1.7634538
• 摩尔折射率: 85.2899 cm^3
• 极化性: 32.82202 Å^3
• 极化表面积: 77.25 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: 1
• Log P: 1.36
• LOG S: -2.69
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6