4-ethyl-9-(4-oxo-4H-chromen-3-yl)-2H,3H,4H,6H,7H,8H,9H-[1,4]oxazino[2,3-g]quinoline-3,7-dione

• ChemBase编号: 418456
• 分子式: C22H18N2O5
• 平均质量: 390.38872
• 单一同位素质量: 390.12157169
• SMILES: c1(C2c3c(cc4N(C(=O)COc4c3)CC)NC(=O)C2)c(=O)c2c(oc1)cccc2
• Canonical SMILES: CCN1C(=O)COc2c1cc1NC(=O)CC(c1c2)c1coc2c(c1=O)cccc2
• InChI: InChI=1S/C22H18N2O5/c1-2-24-17-9-16-14(7-19(17)29-11-21(24)26)13(8-20(25)23-16)15-10-28-18-6-4-3-5-12(18)22(15)27/h3-7,9-10,13H,2,8,11H2,1H3,(H,23,25)
• InChIKey: XXTBRJIFWIFUNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-9-(4-oxo-4H-chromen-3-yl)-2H,3H,4H,6H,7H,8H,9H-[1,4]oxazino[2,3-g]quinoline-3,7-dione
• IUPAC传统名: 4-ethyl-9-(4-oxochromen-3-yl)-2H,6H,8H,9H-[1,4]oxazino[2,3-g]quinoline-3,7-dione
• 别名: 4-ethyl-9-(4-oxo-4H-chromen-3-yl)-8,9-dihydro-2H-[1,4]oxazino[2,3-g]quinoline-3,7(4H,6H)-dione

理论计算性质

JChem

• Acid pKa: 13.961526
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5180479
• LogD (pH = 7.4): 1.5180478
• Log P: 1.5180479
• 摩尔折射率: 106.0071 cm^3
• 极化性: 39.735764 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.5
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 2