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

• ChemBase编号: 136392
• 分子式: C13H23NO3
• 平均质量: 241.32662
• 单一同位素质量: 241.1677936
• SMILES: CCOC(=O)CC1(COC1)NC1CCCCC1
• Canonical SMILES: CCOC(=O)CC1(COC1)NC1CCCCC1
• InChI: InChI=1S/C13H23NO3/c1-2-17-12(15)8-13(9-16-10-13)14-11-6-4-3-5-7-11/h11,14H,2-10H2,1H3
• InChIKey: NMBMYHYPJJZHJR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD14586437
• PubChem SID: 162230662
• PubChem CID: 71309774

理论计算性质

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0580274
• LogD (pH = 7.4): 0.6629075
• Log P: 1.5891254
• 摩尔折射率: 64.6436 cm^3
• 极化性: 26.208767 Å^3
• 极化表面积: 47.56 Å^2

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C13H23NO3

详细说明

Sigma Aldrich - L500402

Other Notes
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