ethyl 2-[3-(3-hydroxyazetidin-1-yl)oxetan-3-yl]acetate

• ChemBase编号: 136390
• 分子式: C10H17NO4
• 平均质量: 215.24628
• 单一同位素质量: 215.11575803
• SMILES: CCOC(=O)CC1(COC1)N1CC(C1)O
• Canonical SMILES: CCOC(=O)CC1(COC1)N1CC(C1)O
• InChI: InChI=1S/C10H17NO4/c1-2-15-9(13)3-10(6-14-7-10)11-4-8(12)5-11/h8,12H,2-7H2,1H3
• InChIKey: LJRRDGQNJWTSNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[3-(3-hydroxyazetidin-1-yl)oxetan-3-yl]acetate
• IUPAC传统名: ethyl 2-[3-(3-hydroxyazetidin-1-yl)oxetan-3-yl]acetate
• 别名: Ethyl [3-(3-hydroxy-1-azetidinyl)-3-oxetanyl]acetate

登记号

• MDL号: MFCD14586435
• PubChem SID: 162230660
• PubChem CID: 71309772

理论计算性质

• Acid pKa: 14.791172
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7268933
• LogD (pH = 7.4): -0.630338
• Log P: -0.62895703
• 摩尔折射率: 52.9176 cm^3
• 极化性: 21.367636 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C10H17NO4

详细说明

Sigma Aldrich - L500380

Other Notes
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