3-{2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 838584
• 分子式: C13H18N4O4
• 平均质量: 294.30642
• 单一同位素质量: 294.13280508
• SMILES: c1(nc(no1)C)C1N(C(=O)CN2C(=O)OCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1onc(n1)C)CN1CCOC1=O
• InChI: InChI=1S/C13H18N4O4/c1-9-14-12(21-15-9)10-4-2-3-5-17(10)11(18)8-16-6-7-20-13(16)19/h10H,2-8H2,1H3
• InChIKey: MYBXDJMQCWNZSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• 别名: 3-{2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.2697
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.32432404
• LogD (pH = 7.4): 0.32432404
• Log P: 0.32432404
• 摩尔折射率: 72.6815 cm^3
• 极化性: 27.454279 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.27
• LOG S: -2.43
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 3