ethyl 2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-2-yl]acetate

• ChemBase编号: 705147
• 分子式: C14H20N2O4
• 平均质量: 280.3196
• 单一同位素质量: 280.14230713
• SMILES: c1(C(=O)N2C(CC(=O)OCC)CCCC2)noc(c1)C
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1noc(c1)C
• InChI: InChI=1S/C14H20N2O4/c1-3-19-13(17)9-11-6-4-5-7-16(11)14(18)12-8-10(2)20-15-12/h8,11H,3-7,9H2,1-2H3
• InChIKey: CHHXYLPNTFPVJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-2-yl]acetate
• IUPAC传统名: ethyl 2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-2-yl]acetate
• 别名: ethyl {1-[(5-methyl-3-isoxazolyl)carbonyl]-2-piperidinyl}acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3490266
• LogD (pH = 7.4): 1.3490266
• Log P: 1.3490266
• 摩尔折射率: 73.2634 cm^3
• 极化性: 27.622355 Å^3
• 极化表面积: 72.64 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: 0.15
• LOG S: -2.68
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 5