ethyl 4-{5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperazine-1-carboxylate

• ChemBase编号: 675023
• 分子式: C21H22N4O5
• 平均质量: 410.42318
• 单一同位素质量: 410.15901982
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1noc(c1)COc1ccc2c(c1)cccn2
• InChI: InChI=1S/C21H22N4O5/c1-2-28-21(27)25-10-8-24(9-11-25)20(26)19-13-17(30-23-19)14-29-16-5-6-18-15(12-16)4-3-7-22-18/h3-7,12-13H,2,8-11,14H2,1H3
• InChIKey: JSNNCQGVRDRQNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperazine-1-carboxylate
• 别名: ethyl 4-({5-[(6-quinolinyloxy)methyl]-3-isoxazolyl}carbonyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6638268
• LogD (pH = 7.4): 1.7155001
• Log P: 1.7162046
• 摩尔折射率: 107.5679 cm^3
• 极化性: 41.97432 Å^3
• 极化表面积: 98.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.74
• 极化表面积: 98.0 Å^2
• 可自由旋转的化学键: 4