ethyl 5-(7-hydroxy-6-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

• ChemBase编号: 432204
• 分子式: C16H17N3O5
• 平均质量: 331.32328
• 单一同位素质量: 331.11682066
• SMILES: c1(c(C2c3c(NC(=O)C2)cc(c(c3)C)O)[nH]c(=O)[nH]1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(=O)[nH]c1C1CC(=O)Nc2c1cc(C)c(c2)O
• InChI: InChI=1S/C16H17N3O5/c1-3-24-15(22)14-13(18-16(23)19-14)9-5-12(21)17-10-6-11(20)7(2)4-8(9)10/h4,6,9,20H,3,5H2,1-2H3,(H,17,21)(H2,18,19,23)
• InChIKey: XPKZFEYABWJXFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(7-hydroxy-6-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 5-(7-hydroxy-6-methyl-2-oxo-3,4-dihydro-1H-quinolin-4-yl)-2-oxo-1,3-dihydroimidazole-4-carboxylate
• 别名: ethyl 5-(7-hydroxy-6-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 8.807187
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.0141969
• LogD (pH = 7.4): 0.9986812
• Log P: 1.0143976
• 摩尔折射率: 87.5851 cm^3
• 极化性: 31.989658 Å^3
• 极化表面积: 116.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 1.14
• LOG S: -2.59
• 极化表面积: 124.28 Å^2
• 可自由旋转的化学键: 4