ethyl 4-(3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)piperazine-1-carboxylate

• ChemBase编号: 504866
• 分子式: C21H28N4O5
• 平均质量: 416.47082
• 单一同位素质量: 416.20597002
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CCc1nnc(o1)CCc1ccccc1OC
• InChI: InChI=1S/C21H28N4O5/c1-3-29-21(27)25-14-12-24(13-15-25)20(26)11-10-19-23-22-18(30-19)9-8-16-6-4-5-7-17(16)28-2/h4-7H,3,8-15H2,1-2H3
• InChIKey: XPQANFDBDMGQQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8374374
• LogD (pH = 7.4): 0.8374375
• Log P: 0.8374375
• 摩尔折射率: 110.8535 cm^3
• 极化性: 41.95764 Å^3
• 极化表面积: 98.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.76
• LOG S: -4.34
• 极化表面积: 98.0 Å^2
• 可自由旋转的化学键: 6