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

• ChemBase编号: 767235
• 分子式: C20H28N2O4S
• 平均质量: 392.51232
• 单一同位素质量: 392.17697839
• SMILES: n1c(oc(c1CN1CCC(C(=O)OCC)(CC1)CCOC)C)c1sccc1
• Canonical SMILES: COCCC1(CCN(CC1)Cc1nc(oc1C)c1cccs1)C(=O)OCC
• InChI: InChI=1S/C20H28N2O4S/c1-4-25-19(23)20(9-12-24-3)7-10-22(11-8-20)14-16-15(2)26-18(21-16)17-6-5-13-27-17/h5-6,13H,4,7-12,14H2,1-3H3
• InChIKey: RTZBXKVQJDMVGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1701773
• LogD (pH = 7.4): 2.5636432
• Log P: 2.722329
• 摩尔折射率: 115.6106 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: 2.97
• LOG S: -3.34
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6