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

• ChemBase编号: 821758
• 分子式: C23H19N3O4
• 平均质量: 401.41466
• 单一同位素质量: 401.1375561
• SMILES: N1(c2c(cc3c(C(CC(=O)N3)c3cnc(Oc4ccccc4)cc3)c2)OCC1=O)C
• Canonical SMILES: O=C1Nc2cc3OCC(=O)N(c3cc2C(C1)c1ccc(nc1)Oc1ccccc1)C
• InChI: InChI=1S/C23H19N3O4/c1-26-19-9-17-16(10-21(27)25-18(17)11-20(19)29-13-23(26)28)14-7-8-22(24-12-14)30-15-5-3-2-4-6-15/h2-9,11-12,16H,10,13H2,1H3,(H,25,27)
• InChIKey: QOHJNDSWHFVVIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-(6-phenoxypyridin-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-(6-phenoxypyridin-3-yl)-3H,6H,8H,9H-[1,4]oxazino[3,2-g]quinoline-2,7-dione
• 别名: 1-methyl-9-(6-phenoxypyridin-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: 13.516575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4598842
• LogD (pH = 7.4): 2.4599473
• Log P: 2.4599483
• 摩尔折射率: 111.1099 cm^3
• 极化性: 42.018417 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.29
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 3