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

• ChemBase编号: 463773
• 分子式: C21H17N3O4
• 平均质量: 375.37738
• 单一同位素质量: 375.12190604
• SMILES: N1(c2cc3c(C(c4nc5c(O)cccc5cc4)CC(=O)N3)cc2OCC1=O)C
• Canonical SMILES: O=C1Nc2cc3c(cc2C(C1)c1ccc2c(n1)c(O)ccc2)OCC(=O)N3C
• InChI: InChI=1S/C21H17N3O4/c1-24-16-9-15-12(7-18(16)28-10-20(24)27)13(8-19(26)22-15)14-6-5-11-3-2-4-17(25)21(11)23-14/h2-7,9,13,25H,8,10H2,1H3,(H,22,26)
• InChIKey: UYVADJHTSFFFCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(8-hydroxyquinolin-2-yl)-4-methyl-2H,3H,4H,6H,7H,8H,9H-[1,4]oxazino[2,3-g]quinoline-3,7-dione
• IUPAC传统名: 9-(8-hydroxyquinolin-2-yl)-4-methyl-2H,6H,8H,9H-[1,4]oxazino[2,3-g]quinoline-3,7-dione
• 别名: 9-(8-hydroxyquinolin-2-yl)-4-methyl-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: 9.322638
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5578614
• LogD (pH = 7.4): 1.561533
• Log P: 1.5668486
• 摩尔折射率: 102.2168 cm^3
• 极化性: 39.798813 Å^3
• 极化表面积: 91.76 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: 2
• Log P: 1.87
• LOG S: -2.95
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 1