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

• ChemBase编号: 567129
• 分子式: C21H16N2O5
• 平均质量: 376.36214
• 单一同位素质量: 376.10592162
• SMILES: c1(C2c3c(NC(=O)C2)cc2c(N(C(=O)CO2)C)c3)c(=O)c2c(oc1)cccc2
• Canonical SMILES: O=C1Nc2cc3OCC(=O)N(c3cc2C(C1)c1coc2c(c1=O)cccc2)C
• InChI: InChI=1S/C21H16N2O5/c1-23-16-6-13-12(14-9-27-17-5-3-2-4-11(17)21(14)26)7-19(24)22-15(13)8-18(16)28-10-20(23)25/h2-6,8-9,12H,7,10H2,1H3,(H,22,24)
• InChIKey: JKBAYAFDHHOMND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5151415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.16124
• LogD (pH = 7.4): 1.1612396
• Log P: 1.16124
• 摩尔折射率: 101.2585 cm^3
• 极化性: 37.90187 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.95
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 1