3-(2-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-2-oxoethyl)-5,5-dimethyl-1,3-oxazolidine-2,4-dione

• ChemBase编号: 515951
• 分子式: C17H24N4O6
• 平均质量: 380.39566
• 单一同位素质量: 380.16958451
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1C(c2nc(no2)CCOC)CCCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCCN1C(=O)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C17H24N4O6/c1-17(2)15(23)21(16(24)26-17)10-13(22)20-8-5-4-6-11(20)14-18-12(19-27-14)7-9-25-3/h11H,4-10H2,1-3H3
• InChIKey: LJITVZLAVCERKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-2-oxoethyl)-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• IUPAC传统名: 3-(2-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-2-oxoethyl)-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• 别名: 3-(2-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-2-oxoethyl)-5,5-dimethyl-1,3-oxazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 15.973767
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7419682
• LogD (pH = 7.4): 0.7419682
• Log P: 0.7419682
• 摩尔折射率: 93.1206 cm^3
• 极化性: 35.635284 Å^3
• 极化表面积: 115.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.43
• LOG S: -2.34
• 极化表面积: 115.07 Å^2
• 可自由旋转的化学键: 6