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

• ChemBase编号: 784627
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(nc(c(o1)C)CN1CCN(C(=O)OCC)CC1)c1c2c(ccc1)cccc2
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1nc(oc1C)c1cccc2c1cccc2
• InChI: InChI=1S/C22H25N3O3/c1-3-27-22(26)25-13-11-24(12-14-25)15-20-16(2)28-21(23-20)19-10-6-8-17-7-4-5-9-18(17)19/h4-10H,3,11-15H2,1-2H3
• InChIKey: GFVPPIXYPDPTMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[5-methyl-2-(1-naphthyl)-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): 2.6622462
• LogD (pH = 7.4): 3.1886458
• Log P: 3.2019272
• 摩尔折射率: 118.1829 cm^3
• 极化性: 43.294697 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: 4.32
• LOG S: -4.59
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 3