ethyl 2-[3-(pyridin-2-yl)azetidin-1-yl]-1,3-oxazole-4-carboxylate

• ChemBase编号: 787292
• 分子式: C14H15N3O3
• 平均质量: 273.2872
• 单一同位素质量: 273.11134136
• SMILES: c1(nc(co1)C(=O)OCC)N1CC(C1)c1ncccc1
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C14H15N3O3/c1-2-19-13(18)12-9-20-14(16-12)17-7-10(8-17)11-5-3-4-6-15-11/h3-6,9-10H,2,7-8H2,1H3
• InChIKey: XGHRGVFNQMHNGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[3-(pyridin-2-yl)azetidin-1-yl]-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-[3-(pyridin-2-yl)azetidin-1-yl]-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-[3-(2-pyridinyl)-1-azetidinyl]-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9435451
• LogD (pH = 7.4): 2.0579526
• Log P: 1.8596438
• 摩尔折射率: 71.792 cm^3
• 极化性: 27.187593 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.27
• LOG S: -0.12
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5