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

• ChemBase编号: 835359
• 分子式: C19H17N3O5
• 平均质量: 367.35538
• 单一同位素质量: 367.11682066
• SMILES: N1(c2cc3c(C(c4nc(C(=O)OC)ccc4)CC(=O)N3)cc2OCC1=O)C
• Canonical SMILES: COC(=O)c1cccc(n1)C1CC(=O)Nc2c1cc1OCC(=O)N(c1c2)C
• InChI: InChI=1S/C19H17N3O5/c1-22-15-8-14-10(6-16(15)27-9-18(22)24)11(7-17(23)21-14)12-4-3-5-13(20-12)19(25)26-2/h3-6,8,11H,7,9H2,1-2H3,(H,21,23)
• InChIKey: RPYAAAPEBCQWKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.945244
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.684394
• LogD (pH = 7.4): 0.68441373
• Log P: 0.68441415
• 摩尔折射率: 95.811 cm^3
• 极化性: 36.18426 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: 0.16
• LOG S: -3.32
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 3