2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-N,N-bis(prop-2-en-1-yl)acetamide

• ChemBase编号: 662244
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(nc(no1)C)C1N(CC(=O)N(CC=C)CC=C)CCCC1
• Canonical SMILES: C=CCN(C(=O)CN1CCCCC1c1onc(n1)C)CC=C
• InChI: InChI=1S/C16H24N4O2/c1-4-9-19(10-5-2)15(21)12-20-11-7-6-8-14(20)16-17-13(3)18-22-16/h4-5,14H,1-2,6-12H2,3H3
• InChIKey: NMTYXMHFAFCSAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-N,N-bis(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-N,N-bis(prop-2-en-1-yl)acetamide
• 别名: N,N-diallyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3745986
• LogD (pH = 7.4): 2.0197978
• Log P: 2.0391634
• 摩尔折射率: 87.0811 cm^3
• 极化性: 32.670097 Å^3
• 极化表面积: 62.47 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: 0
• Log P: 1.96
• LOG S: -3.09
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7