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

• ChemBase编号: 652986
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: n1c(noc1CCNC(=O)CC12CC3CC(C1)CC(C2)C3)C(C)C
• Canonical SMILES: CC(c1noc(n1)CCNC(=O)CC12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C19H29N3O2/c1-12(2)18-21-17(24-22-18)3-4-20-16(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: YNWAPBNJNAGWSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.400273
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.369435
• LogD (pH = 7.4): 3.3694355
• Log P: 3.3694355
• 摩尔折射率: 92.7373 cm^3
• 极化性: 35.698166 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.85
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6