benzyl 4-[3-(2-ethoxy-2-oxoethyl)oxetan-3-yl]piperazine-1-carboxylate

• ChemBase编号: 136394
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: CCOC(=O)CC1(COC1)N1CCN(CC1)C(=O)OCc1ccccc1
• Canonical SMILES: CCOC(=O)CC1(COC1)N1CCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C19H26N2O5/c1-2-25-17(22)12-19(14-24-15-19)21-10-8-20(9-11-21)18(23)26-13-16-6-4-3-5-7-16/h3-7H,2,8-15H2,1H3
• InChIKey: SHYNJIODDVSIRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 4-[3-(2-ethoxy-2-oxoethyl)oxetan-3-yl]piperazine-1-carboxylate
• IUPAC传统名: benzyl 4-[3-(2-ethoxy-2-oxoethyl)oxetan-3-yl]piperazine-1-carboxylate
• 别名: Benzyl 4-[3-(2-ethoxy-2-oxoethyl)-3-oxetanyl]-1-piperazinecarboxylate

登记号

• MDL号: MFCD14586441
• PubChem SID: 162230664
• PubChem CID: 71309776

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4829587
• LogD (pH = 7.4): 1.5891445
• Log P: 1.5906811
• 摩尔折射率: 95.4816 cm^3
• 极化性: 37.72625 Å^3
• 极化表面积: 68.31 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): C19H26N2O5

详细说明

Sigma Aldrich - L500445

Other Notes
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