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

• ChemBase编号: 408481
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: n1c(onc1CCOC)C(NC(=O)CC12CC3CC(C1)CC(C2)C3)C
• Canonical SMILES: COCCc1noc(n1)C(NC(=O)CC12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C19H29N3O3/c1-12(18-21-16(22-25-18)3-4-24-2)20-17(23)11-19-8-13-5-14(9-19)7-15(6-13)10-19/h12-15H,3-11H2,1-2H3,(H,20,23)
• InChIKey: SFNKIYFLXOVOFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.593169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4787297
• LogD (pH = 7.4): 2.4787276
• Log P: 2.47873
• 摩尔折射率: 94.4832 cm^3
• 极化性: 36.413513 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.95
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7