methyl 6-(7-hydroxy-6-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)pyridine-2-carboxylate

• ChemBase编号: 792091
• 分子式: C17H16N2O4
• 平均质量: 312.31994
• 单一同位素质量: 312.111007
• SMILES: c12c(C(c3nc(C(=O)OC)ccc3)CC(=O)N1)cc(c(c2)O)C
• Canonical SMILES: COC(=O)c1cccc(n1)C1CC(=O)Nc2c1cc(C)c(c2)O
• InChI: InChI=1S/C17H16N2O4/c1-9-6-10-11(7-16(21)19-14(10)8-15(9)20)12-4-3-5-13(18-12)17(22)23-2/h3-6,8,11,20H,7H2,1-2H3,(H,19,21)
• InChIKey: DFKLLSOYUUQLKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(7-hydroxy-6-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)pyridine-2-carboxylate
• IUPAC传统名: methyl 6-(7-hydroxy-6-methyl-2-oxo-3,4-dihydro-1H-quinolin-4-yl)pyridine-2-carboxylate
• 别名: methyl 6-(7-hydroxy-6-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 9.53423
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.248776
• LogD (pH = 7.4): 2.2456775
• Log P: 2.248836
• 摩尔折射率: 84.9501 cm^3
• 极化性: 31.837513 Å^3
• 极化表面积: 88.52 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: 2
• Log P: 0.86
• LOG S: -2.21
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 3