ethyl 3-(2-methoxyethyl)-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidine-3-carboxylate

• ChemBase编号: 575659
• 分子式: C20H28N2O4S
• 平均质量: 392.51232
• 单一同位素质量: 392.17697839
• SMILES: n1c(oc(c1CN1CC(C(=O)OCC)(CCC1)CCOC)C)c1sccc1
• Canonical SMILES: COCCC1(CCCN(C1)Cc1nc(oc1C)c1cccs1)C(=O)OCC
• InChI: InChI=1S/C20H28N2O4S/c1-4-25-19(23)20(9-11-24-3)8-6-10-22(14-20)13-16-15(2)26-18(21-16)17-7-5-12-27-17/h5,7,12H,4,6,8-11,13-14H2,1-3H3
• InChIKey: AWUBMKYMYZGDGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(2-methoxyethyl)-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-(2-methoxyethyl)-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidine-3-carboxylate
• 别名: ethyl 3-(2-methoxyethyl)-1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6897906
• LogD (pH = 7.4): 2.3972158
• Log P: 2.8782365
• 摩尔折射率: 115.4566 cm^3
• 极化性: 41.39599 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.76
• LOG S: -3.24
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6