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

• ChemBase编号: 617811
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: c1(nonc1C)C1N(CC(=O)N(CC=C)CC=C)CCC1
• Canonical SMILES: C=CCN(C(=O)CN1CCCC1c1nonc1C)CC=C
• InChI: InChI=1S/C15H22N4O2/c1-4-8-18(9-5-2)14(20)11-19-10-6-7-13(19)15-12(3)16-21-17-15/h4-5,13H,1-2,6-11H2,3H3
• InChIKey: UDGWAOQJLWRHQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.026854472
• LogD (pH = 7.4): 0.8795902
• Log P: 0.9149761
• 摩尔折射率: 82.3525 cm^3
• 极化性: 30.836992 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: 2.02
• LOG S: -3.04
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7