1,3-dimethyl-4-[3-(1,2-oxazolidin-2-yl)propanoyl]piperazin-2-one

• ChemBase编号: 566674
• 分子式: C12H21N3O3
• 平均质量: 255.31344
• 单一同位素质量: 255.15829155
• SMILES: N1(C(C(=O)N(CC1)C)C)C(=O)CCN1OCCC1
• Canonical SMILES: O=C(N1CCN(C(=O)C1C)C)CCN1CCCO1
• InChI: InChI=1S/C12H21N3O3/c1-10-12(17)13(2)7-8-15(10)11(16)4-6-14-5-3-9-18-14/h10H,3-9H2,1-2H3
• InChIKey: ADOCQNJWIQKMFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-4-[3-(1,2-oxazolidin-2-yl)propanoyl]piperazin-2-one
• IUPAC传统名: 1,3-dimethyl-4-[3-(1,2-oxazolidin-2-yl)propanoyl]piperazin-2-one
• 别名: 4-(3-isoxazolidin-2-ylpropanoyl)-1,3-dimethylpiperazin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4374406
• LogD (pH = 7.4): -1.4372948
• Log P: -1.437293
• 摩尔折射率: 66.4614 cm^3
• 极化性: 26.064352 Å^3
• 极化表面积: 53.09 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: -1.38
• LOG S: -1.19
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3