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

• ChemBase编号: 136380
• 分子式: C14H25NO3
• 平均质量: 255.3532
• 单一同位素质量: 255.18344367
• SMILES: CCOC(=O)CC1(COC1)NCC1CCCCC1
• Canonical SMILES: CCOC(=O)CC1(COC1)NCC1CCCCC1
• InChI: InChI=1S/C14H25NO3/c1-2-18-13(16)8-14(10-17-11-14)15-9-12-6-4-3-5-7-12/h12,15H,2-11H2,1H3
• InChIKey: MNMMVAYMFOKESG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD14586424
• PubChem SID: 162230650
• PubChem CID: 71309767

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7521196
• LogD (pH = 7.4): 0.9671313
• Log P: 1.9041382
• 摩尔折射率: 69.3744 cm^3
• 极化性: 28.046616 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): C14H25NO3

详细说明

Sigma Aldrich - L500283

Other Notes
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