3-(3-fluorophenyl)-4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperazin-2-one

• ChemBase编号: 664958
• 分子式: C15H16FN3O4
• 平均质量: 321.3036432
• 单一同位素质量: 321.11248423
• SMILES: N1(C(=O)CN2C(=O)OCC2)C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C15H16FN3O4/c16-11-3-1-2-10(8-11)13-14(21)17-4-5-19(13)12(20)9-18-6-7-23-15(18)22/h1-3,8,13H,4-7,9H2,(H,17,21)
• InChIKey: PLRNJHDNXKFSEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperazin-2-one
• IUPAC传统名: 3-(3-fluorophenyl)-4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperazin-2-one
• 别名: 3-(3-fluorophenyl)-4-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.046896
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.21445403
• LogD (pH = 7.4): -0.21445489
• Log P: -0.21445403
• 摩尔折射率: 77.0229 cm^3
• 极化性: 29.609098 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -0.93
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3