9-hydroxy-4-[2-(morpholin-4-yl)acetyl]-1H,2H,3H,4H,5H-chromeno[3,4-b]pyridin-5-one

• ChemBase编号: 199876
• 分子式: C18H20N2O5
• 平均质量: 344.3618
• 单一同位素质量: 344.13722175
• SMILES: c12c(c3c(oc1=O)ccc(c3)O)CCCN2C(=O)CN1CCOCC1
• Canonical SMILES: O=C(N1CCCc2c1c(=O)oc1c2cc(cc1)O)CN1CCOCC1
• InChI: InChI=1S/C18H20N2O5/c21-12-3-4-15-14(10-12)13-2-1-5-20(17(13)18(23)25-15)16(22)11-19-6-8-24-9-7-19/h3-4,10,21H,1-2,5-9,11H2
• InChIKey: HONCVWRWDYZWOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-4-[2-(morpholin-4-yl)acetyl]-1H,2H,3H,4H,5H-chromeno[3,4-b]pyridin-5-one
• IUPAC传统名: 9-hydroxy-4-[2-(morpholin-4-yl)acetyl]-1H,2H,3H-chromeno[3,4-b]pyridin-5-one

登记号

• PubChem SID: 164255786
• PubChem CID: 750511

理论计算性质

• Acid pKa: 9.318015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.425323
• LogD (pH = 7.4): 0.57419515
• Log P: 0.58174014
• 摩尔折射率: 91.1498 cm^3
• 极化性: 34.89322 Å^3
• 极化表面积: 79.31 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

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds