methyl 6-{1-methyl-2,6-dioxo-1H,2H,5H,6H,7H,8H-[1,3]oxazolo[4,5-g]quinolin-8-yl}pyridine-2-carboxylate

• ChemBase编号: 778697
• 分子式: C18H15N3O5
• 平均质量: 353.3288
• 单一同位素质量: 353.1011706
• SMILES: c1(=O)n(c2c(o1)cc1c(C(c3nc(C(=O)OC)ccc3)CC(=O)N1)c2)C
• Canonical SMILES: COC(=O)c1cccc(n1)C1CC(=O)Nc2c1cc1c(c2)oc(=O)n1C
• InChI: InChI=1S/C18H15N3O5/c1-21-14-6-9-10(11-4-3-5-12(19-11)17(23)25-2)7-16(22)20-13(9)8-15(14)26-18(21)24/h3-6,8,10H,7H2,1-2H3,(H,20,22)
• InChIKey: XOBIFLYFJIKKJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{1-methyl-2,6-dioxo-1H,2H,5H,6H,7H,8H-[1,3]oxazolo[4,5-g]quinolin-8-yl}pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{1-methyl-2,6-dioxo-5H,7H,8H-[1,3]oxazolo[4,5-g]quinolin-8-yl}pyridine-2-carboxylate
• 别名: methyl 6-(1-methyl-2,6-dioxo-1,2,5,6,7,8-hexahydro[1,3]oxazolo[4,5-g]quinolin-8-yl)pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.403836
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2614067
• LogD (pH = 7.4): 1.2614261
• Log P: 1.2614268
• 摩尔折射率: 91.2501 cm^3
• 极化性: 34.347805 Å^3
• 极化表面积: 97.83 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: 1
• Log P: 0.02
• LOG S: -3.1
• 极化表面积: 103.43 Å^2
• 可自由旋转的化学键: 3