5-[(3-hydroxyazetidin-1-yl)methyl]-1,3-oxazolidin-2-one

• ChemBase编号: 240144
• 分子式: C7H12N2O3
• 平均质量: 172.18178
• 单一同位素质量: 172.08479225
• SMILES: C1(=O)OC(CN2CC(C2)O)CN1
• Canonical SMILES: OC1CN(C1)CC1CNC(=O)O1
• InChI: InChI=1S/C7H12N2O3/c10-5-2-9(3-5)4-6-1-8-7(11)12-6/h5-6,10H,1-4H2,(H,8,11)
• InChIKey: YSBWWUZGPXOYNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-hydroxyazetidin-1-yl)methyl]-1,3-oxazolidin-2-one
• IUPAC传统名: 5-[(3-hydroxyazetidin-1-yl)methyl]-1,3-oxazolidin-2-one
• 别名: 5-[(3-hydroxyazetidin-1-yl)methyl]-1,3-oxazolidin-2-one

登记号

• MDL号: MFCD18308808
• PubChem SID: 164296054
• PubChem CID: 63282013

理论计算性质

• Acid pKa: 13.056926
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0559313
• LogD (pH = 7.4): -1.1261164
• Log P: -1.0822943
• 摩尔折射率: 40.7 cm^3
• 极化性: 16.314592 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.991

产品相关信息

• 纯度: 95%