5-hydroxy-2-(morpholin-4-ylmethyl)-4H-pyran-4-one

• ChemBase编号: 309373
• 分子式: C10H13NO4
• 平均质量: 211.21452
• 单一同位素质量: 211.0844579
• SMILES: c1c(=O)c(coc1CN1CCOCC1)O
• Canonical SMILES: Oc1coc(cc1=O)CN1CCOCC1
• InChI: InChI=1S/C10H13NO4/c12-9-5-8(15-7-10(9)13)6-11-1-3-14-4-2-11/h5,7,13H,1-4,6H2
• InChIKey: IYSJGXVZXRIYPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-2-(morpholin-4-ylmethyl)-4H-pyran-4-one
• IUPAC传统名: 5-hydroxy-2-(morpholin-4-ylmethyl)pyran-4-one
• 别名: 5-hydroxy-2-(4-morpholinylmethyl)-4H-pyran-4-one

登记号

• CAS号: 152368-17-7
• MDL号: MFCD04122633

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.11667244
• LogD (pH = 7.4): -0.014594215
• Log P: -0.010235964
• 摩尔折射率: 56.067 cm^3
• 极化性: 20.869068 Å^3
• 极化表面积: 59.0 Å^2