4-{4-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]piperazin-1-yl}benzonitrile

• ChemBase编号: 778395
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1CCN(c2ccc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1)C(=O)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C18H20N4O4/c1-18(2)16(24)22(17(25)26-18)12-15(23)21-9-7-20(8-10-21)14-5-3-13(11-19)4-6-14/h3-6H,7-10,12H2,1-2H3
• InChIKey: URXXFTSGDYVEFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]piperazin-1-yl}benzonitrile
• IUPAC传统名: 4-{4-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]piperazin-1-yl}benzonitrile
• 别名: 4-{4-[(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]piperazin-1-yl}benzonitrile

理论计算性质

JChem

• Acid pKa: 16.065693
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.216868
• LogD (pH = 7.4): 1.2168751
• Log P: 1.2168751
• 摩尔折射率: 93.1706 cm^3
• 极化性: 35.360313 Å^3
• 极化表面积: 93.95 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: 5
• 质子供体: 0
• Log P: 1.21
• LOG S: -3.1
• 极化表面积: 93.95 Å^2
• 可自由旋转的化学键: 3