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

• ChemBase编号: 551171
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C18H22ClN3O3/c1-3-24-18(23)22-9-7-21(8-10-22)12-16-13(2)25-17(20-16)14-5-4-6-15(19)11-14/h4-6,11H,3,7-10,12H2,1-2H3
• InChIKey: LZKACGLIDKVFSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[2-(3-chlorophenyl)-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): 2.3749607
• LogD (pH = 7.4): 2.806951
• Log P: 2.8164952
• 摩尔折射率: 106.5375 cm^3
• 极化性: 37.66543 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: 3.88
• LOG S: -4.37
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 3