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

• ChemBase编号: 620156
• 分子式: C14H20N4O4
• 平均质量: 308.333
• 单一同位素质量: 308.14845514
• SMILES: n1c(noc1C)CC1CCN(C(=O)CN2C(=O)OCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1noc(n1)C)CN1CCOC1=O
• InChI: InChI=1S/C14H20N4O4/c1-10-15-12(16-22-10)8-11-2-4-17(5-3-11)13(19)9-18-6-7-21-14(18)20/h11H,2-9H2,1H3
• InChIKey: NPFUAYGTDNFOCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.388437
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.079629615
• LogD (pH = 7.4): 0.079629965
• Log P: 0.07962997
• 摩尔折射率: 77.6666 cm^3
• 极化性: 29.201542 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.25
• LOG S: -2.54
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 4