methyl 6-{2,7-dioxo-1H,2H,3H,6H,7H,8H,9H-[1,4]oxazino[3,2-g]quinolin-9-yl}pyridine-2-carboxylate

• ChemBase编号: 701533
• 分子式: C18H15N3O5
• 平均质量: 353.3288
• 单一同位素质量: 353.1011706
• SMILES: c12c(C(c3nc(C(=O)OC)ccc3)CC(=O)N1)cc1NC(=O)COc1c2
• Canonical SMILES: COC(=O)c1cccc(n1)C1CC(=O)Nc2c1cc1NC(=O)COc1c2
• InChI: InChI=1S/C18H15N3O5/c1-25-18(24)12-4-2-3-11(19-12)10-6-16(22)20-13-7-15-14(5-9(10)13)21-17(23)8-26-15/h2-5,7,10H,6,8H2,1H3,(H,20,22)(H,21,23)
• InChIKey: BMBYACBNHCYUET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{2,7-dioxo-1H,2H,3H,6H,7H,8H,9H-[1,4]oxazino[3,2-g]quinolin-9-yl}pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{2,7-dioxo-1H,3H,6H,8H,9H-[1,4]oxazino[3,2-g]quinolin-9-yl}pyridine-2-carboxylate
• 别名: methyl 6-(2,7-dioxo-2,3,6,7,8,9-hexahydro-1H-[1,4]oxazino[3,2-g]quinolin-9-yl)pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.651365
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.82032764
• LogD (pH = 7.4): 0.82032466
• Log P: 0.820348
• 摩尔折射率: 92.6951 cm^3
• 极化性: 34.35609 Å^3
• 极化表面积: 106.62 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: 6
• 质子供体: 2
• Log P: -0.14
• LOG S: -2.96
• 极化表面积: 106.62 Å^2
• 可自由旋转的化学键: 3