(cyanomethyl)(2-ethoxy-2-oxoethyl)amino 2,2-dimethylpropanoate

• ChemBase编号: 801378
• 分子式: C11H18N2O4
• 平均质量: 242.27162
• 单一同位素质量: 242.12665707
• SMILES: O(C(=O)CN(OC(=O)C(C)(C)C)CC#N)CC
• Canonical SMILES: CCOC(=O)CN(OC(=O)C(C)(C)C)CC#N
• InChI: InChI=1S/C11H18N2O4/c1-5-16-9(14)8-13(7-6-12)17-10(15)11(2,3)4/h5,7-8H2,1-4H3
• InChIKey: XYQHNGZEXGNMDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyanomethyl)(2-ethoxy-2-oxoethyl)amino 2,2-dimethylpropanoate
• IUPAC传统名: (cyanomethyl)(2-ethoxy-2-oxoethyl)amino 2,2-dimethylpropanoate
• 别名: ETHYL ((CYANOMETHYL)[(2,2-DIMETHYLPROPANOYL)OXY]AMINO)ACETATE

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8843207
• LogD (pH = 7.4): 0.8843207
• Log P: 0.8843207
• 摩尔折射率: 59.9781 cm^3
• 极化性: 23.969967 Å^3
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%