ethyl 4-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine-1-carboxylate

• ChemBase编号: 489225
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: n1c(oc(c1CN1CCN(C(=O)OCC)CC1)C)c1occc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1nc(oc1C)c1ccco1
• InChI: InChI=1S/C16H21N3O4/c1-3-21-16(20)19-8-6-18(7-9-19)11-13-12(2)23-15(17-13)14-5-4-10-22-14/h4-5,10H,3,6-9,11H2,1-2H3
• InChIKey: ZOPOJNYHJDWLRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[2-(2-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 极化性: 32.70001 Å^3
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.93901885
• LogD (pH = 7.4): 1.2664193
• Log P: 1.2726971
• 摩尔折射率: 94.1236 cm^3

Provided by Chembridge

• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.62