1-ethyl-4-{2-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-oxoethyl}piperazine-2,3-dione

• ChemBase编号: 621489
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: C1(=O)C(=O)N(CCN1CC(=O)N1C(c2noc(c2)C)CCCC1)CC
• Canonical SMILES: CCN1CCN(C(=O)C1=O)CC(=O)N1CCCCC1c1noc(c1)C
• InChI: InChI=1S/C17H24N4O4/c1-3-19-8-9-20(17(24)16(19)23)11-15(22)21-7-5-4-6-14(21)13-10-12(2)25-18-13/h10,14H,3-9,11H2,1-2H3
• InChIKey: TWTGMYJXMGFBRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{2-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-oxoethyl}piperazine-2,3-dione
• IUPAC传统名: 1-ethyl-4-{2-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-oxoethyl}piperazine-2,3-dione
• 别名: 1-ethyl-4-{2-[2-(5-methylisoxazol-3-yl)piperidin-1-yl]-2-oxoethyl}piperazine-2,3-dione

理论计算性质

JChem

• Acid pKa: 18.360962
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.24688365
• LogD (pH = 7.4): -0.24688256
• Log P: -0.24688254
• 摩尔折射率: 90.719 cm^3
• 极化性: 34.29642 Å^3
• 极化表面积: 86.96 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: 5
• 质子供体: 0
• Log P: -1.03
• LOG S: -2.17
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 4