2-(adamantan-1-yl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylacetamide

• ChemBase编号: 690478
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: n1c(noc1CC)CN(C(=O)CC12CC3CC(C2)CC(C1)C3)C
• Canonical SMILES: CCc1onc(n1)CN(C(=O)CC12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C18H27N3O2/c1-3-16-19-15(20-23-16)11-21(2)17(22)10-18-7-12-4-13(8-18)6-14(5-12)9-18/h12-14H,3-11H2,1-2H3
• InChIKey: MCCSXHCRLACSIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.87758
• LogD (pH = 7.4): 2.8775804
• Log P: 2.8775804
• 摩尔折射率: 88.3601 cm^3
• 极化性: 33.86124 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.56
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5