ethyl 2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]acetate

• ChemBase编号: 563433
• 分子式: C13H20N2O3
• 平均质量: 252.3095
• 单一同位素质量: 252.14739251
• SMILES: c1(C2N(CC(=O)OCC)CCC2)c(onc1C)C
• Canonical SMILES: CCOC(=O)CN1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C13H20N2O3/c1-4-17-12(16)8-15-7-5-6-11(15)13-9(2)14-18-10(13)3/h11H,4-8H2,1-3H3
• InChIKey: OYUVVHKIJHCSCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]acetate
• IUPAC传统名: ethyl 2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]acetate
• 别名: ethyl [2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.07430112
• LogD (pH = 7.4): 1.0116336
• Log P: 1.0563693
• 摩尔折射率: 68.5974 cm^3
• 极化性: 26.159878 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.72
• LOG S: -1.5
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5