3-[7-(diethylamino)-2-oxo-2H-chromen-3-yl]-4-hydroxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 182648
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: c1(c2c(=O)oc3c(c2)ccc(c3)N(CC)CC)c(c2c([nH]c1=O)cccc2)O
• Canonical SMILES: CCN(c1ccc2c(c1)oc(=O)c(c2)c1c(=O)[nH]c2c(c1O)cccc2)CC
• InChI: InChI=1S/C22H20N2O4/c1-3-24(4-2)14-10-9-13-11-16(22(27)28-18(13)12-14)19-20(25)15-7-5-6-8-17(15)23-21(19)26/h5-12H,3-4H2,1-2H3,(H2,23,25,26)
• InChIKey: ZWYWAVSVXUITRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[7-(diethylamino)-2-oxo-2H-chromen-3-yl]-4-hydroxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[7-(diethylamino)-2-oxochromen-3-yl]-4-hydroxy-1H-quinolin-2-one

登记号

• PubChem SID: 164238558
• PubChem CID: 54686490

理论计算性质

• Acid pKa: 6.6074758
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8289318
• LogD (pH = 7.4): 2.0292678
• Log P: 2.8868525
• 摩尔折射率: 110.3559 cm^3
• 极化性: 40.231808 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3
• 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