1-(3,5-dimethylphenyl)-4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperazin-2-one

• ChemBase编号: 347099
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: N1(C(=O)CN(C(=O)CN2C(=O)OCC2)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C17H21N3O4/c1-12-7-13(2)9-14(8-12)20-4-3-18(11-16(20)22)15(21)10-19-5-6-24-17(19)23/h7-9H,3-6,10-11H2,1-2H3
• InChIKey: LLCRDKPNSWLNTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.300319
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.61489195
• LogD (pH = 7.4): 0.61489195
• Log P: 0.61489195
• 摩尔折射率: 87.2053 cm^3
• 极化性: 33.343365 Å^3
• 极化表面积: 70.16 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: 0
• Log P: 1.25
• LOG S: -2.68
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3