ethyl 2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}-1,3-oxazole-4-carboxylate

• ChemBase编号: 394737
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: n1c(N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)occ1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C18H20N4O4/c1-2-25-15(23)14-11-26-17(20-14)22-9-7-18(8-10-22)16(24)19-12-5-3-4-6-13(12)21-18/h3-6,11,21H,2,7-10H2,1H3,(H,19,24)
• InChIKey: XUDBJHZFCKPDNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-{3'-oxo-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-1-yl}-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-(3'-oxo-3',4'-dihydro-1H,1'H-spiro[piperidine-4,2'-quinoxalin]-1-yl)-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 12.973729
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9034134
• LogD (pH = 7.4): 1.9034121
• Log P: 1.7034135
• 摩尔折射率: 97.1297 cm^3
• 极化性: 35.32412 Å^3
• 极化表面积: 96.7 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: 2
• Log P: 1.21
• LOG S: -2.83
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 4