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

• ChemBase编号: 556133
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: c1(nc(c(o1)C)CN1CCN(C(=O)OCC)CC1)c1c(Cl)cccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1nc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C18H22ClN3O3/c1-3-24-18(23)22-10-8-21(9-11-22)12-16-13(2)25-17(20-16)14-6-4-5-7-15(14)19/h4-7H,3,8-12H2,1-2H3
• InChIKey: BWMRXLOCOOPFGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.388735
• LogD (pH = 7.4): 2.8074133
• Log P: 2.8164952
• 摩尔折射率: 106.5375 cm^3
• 极化性: 37.68279 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.03
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5