ethyl 2-{3-[(2-acetamidoethyl)amino]oxetan-3-yl}acetate

• ChemBase编号: 136389
• 分子式: C11H20N2O4
• 平均质量: 244.2875
• 单一同位素质量: 244.14230713
• SMILES: CCOC(=O)CC1(COC1)NCCNC(=O)C
• Canonical SMILES: CCOC(=O)CC1(COC1)NCCNC(=O)C
• InChI: InChI=1S/C11H20N2O4/c1-3-17-10(15)6-11(7-16-8-11)13-5-4-12-9(2)14/h13H,3-8H2,1-2H3,(H,12,14)
• InChIKey: JWJPILYOMUACBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{3-[(2-acetamidoethyl)amino]oxetan-3-yl}acetate
• IUPAC传统名: ethyl 2-{3-[(2-acetamidoethyl)amino]oxetan-3-yl}acetate
• 别名: Ethyl (3-{[2-(acetylamino)ethyl]amino}-3-oxetanyl)acetate

登记号

• MDL号: MFCD14586434
• PubChem SID: 162230659
• PubChem CID: 71309771

理论计算性质

• Acid pKa: 15.713859
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8041456
• LogD (pH = 7.4): -1.3698624
• Log P: -1.1882823
• 摩尔折射率: 61.023 cm^3
• 极化性: 24.525623 Å^3
• 极化表面积: 76.66 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

• Empirical Formula (Hill Notation): C11H20N2O4

详细说明

Sigma Aldrich - L500372

Other Notes
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