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

• ChemBase编号: 548619
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: c1(nc(c(o1)C)CN1CCN(C(=O)OCC)CC1)c1cocc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1nc(oc1C)c1cocc1
• InChI: InChI=1S/C16H21N3O4/c1-3-22-16(20)19-7-5-18(6-8-19)10-14-12(2)23-15(17-14)13-4-9-21-11-13/h4,9,11H,3,5-8,10H2,1-2H3
• InChIKey: AJDXCVANJCDXHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9782491
• LogD (pH = 7.4): 1.3452752
• Log P: 1.352696
• 摩尔折射率: 94.2461 cm^3
• 极化性: 32.693848 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.33
• LOG S: -2.43
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 3