3-hydroxy-6-methyl-2-(morpholin-4-ylmethyl)-4H-pyran-4-one

• ChemBase编号: 224956
• 分子式: C11H15NO4
• 平均质量: 225.2411
• 单一同位素质量: 225.10010797
• SMILES: c1(c(c(=O)cc(o1)C)O)CN1CCOCC1
• Canonical SMILES: Oc1c(=O)cc(oc1CN1CCOCC1)C
• InChI: InChI=1S/C11H15NO4/c1-8-6-9(13)11(14)10(16-8)7-12-2-4-15-5-3-12/h6,14H,2-5,7H2,1H3
• InChIKey: LMBPEFNVILXTJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-6-methyl-2-(morpholin-4-ylmethyl)-4H-pyran-4-one
• IUPAC传统名: 3-hydroxy-6-methyl-2-(morpholin-4-ylmethyl)pyran-4-one

登记号

• PubChem SID: 164280866
• PubChem CID: 52905509

理论计算性质

• Acid pKa: 9.314998
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11998355
• LogD (pH = 7.4): 0.1855403
• Log P: 0.19183674
• 摩尔折射率: 61.8861 cm^3
• 极化性: 22.698301 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds