3-(2-{2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholin-4-yl}-2-oxoethyl)-5,5-dimethyl-1,3-oxazolidine-2,4-dione

• ChemBase编号: 362145
• 分子式: C16H22N4O6
• 平均质量: 366.36908
• 单一同位素质量: 366.15393444
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1CC(Cc2nc(on2)CC)OCC1
• Canonical SMILES: CCc1onc(n1)CC1OCCN(C1)C(=O)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C16H22N4O6/c1-4-12-17-11(18-26-12)7-10-8-19(5-6-24-10)13(21)9-20-14(22)16(2,3)25-15(20)23/h10H,4-9H2,1-3H3
• InChIKey: RHMXBKFVRLSQQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.0428
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.41860247
• LogD (pH = 7.4): 0.41860247
• Log P: 0.41860247
• 摩尔折射率: 88.1515 cm^3
• 极化性: 33.820335 Å^3
• 极化表面积: 115.07 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: 8
• 质子供体: 0
• Log P: 0.36
• LOG S: -2.18
• 极化表面积: 115.07 Å^2
• 可自由旋转的化学键: 5