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

• ChemBase编号: 198595
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c12c(c3c(oc1=O)ccc(c3)O)CCCN2C(=O)CN(CC)CC
• Canonical SMILES: CCN(CC(=O)N1CCCc2c1c(=O)oc1c2cc(cc1)O)CC
• InChI: InChI=1S/C18H22N2O4/c1-3-19(4-2)11-16(22)20-9-5-6-13-14-10-12(21)7-8-15(14)24-18(23)17(13)20/h7-8,10,21H,3-6,9,11H2,1-2H3
• InChIKey: PUGTXARHNDIBGU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254505
• PubChem CID: 750513

理论计算性质

• Acid pKa: 9.334675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.86431426
• LogD (pH = 7.4): 0.8821047
• Log P: 1.3112273
• 摩尔折射率: 91.5725 cm^3
• 极化性: 34.89374 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 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