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

• ChemBase编号: 845203
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(nc(c(o1)C)CN1CCN(C(=O)OCC)CC1)c1c(OCC)cccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1nc(oc1C)c1ccccc1OCC
• InChI: InChI=1S/C20H27N3O4/c1-4-25-18-9-7-6-8-16(18)19-21-17(15(3)27-19)14-22-10-12-23(13-11-22)20(24)26-5-2/h6-9H,4-5,10-14H2,1-3H3
• InChIKey: UZPZLKMIQQCJFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9913341
• LogD (pH = 7.4): 2.4027512
• Log P: 2.4115872
• 摩尔折射率: 112.9445 cm^3
• 极化性: 40.14712 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.9
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 3