ethyl 2-[3-(benzylamino)oxetan-3-yl]acetate

• ChemBase编号: 136378
• 分子式: C14H19NO3
• 平均质量: 249.30556
• 单一同位素质量: 249.13649347
• SMILES: CCOC(=O)CC1(COC1)NCc1ccccc1
• Canonical SMILES: CCOC(=O)CC1(COC1)NCc1ccccc1
• InChI: InChI=1S/C14H19NO3/c1-2-18-13(16)8-14(10-17-11-14)15-9-12-6-4-3-5-7-12/h3-7,15H,2,8-11H2,1H3
• InChIKey: UNDXXTHRTOJMJR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD14586439
• PubChem SID: 162230648
• PubChem CID: 71309765

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.26323482
• LogD (pH = 7.4): 1.2670112
• Log P: 1.514328
• 摩尔折射率: 68.242 cm^3
• 极化性: 27.312239 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C14H19NO3

详细说明

Sigma Aldrich - L500267

Other Notes
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