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

• ChemBase编号: 530048
• 分子式: C17H21FN4O3
• 平均质量: 348.3720432
• 单一同位素质量: 348.15976877
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1onc(n1)Cc1cccc(c1)F
• InChI: InChI=1S/C17H21FN4O3/c1-2-24-17(23)22-8-6-21(7-9-22)12-16-19-15(20-25-16)11-13-4-3-5-14(18)10-13/h3-5,10H,2,6-9,11-12H2,1H3
• InChIKey: BYAUIJGPRRWIQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine-1-carboxylate
• 别名: ethyl 4-{[3-(3-fluorobenzyl)-1,2,4-oxadiazol-5-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): 2.370586
• LogD (pH = 7.4): 2.4534335
• Log P: 2.454599
• 摩尔折射率: 90.8 cm^3
• 极化性: 33.980625 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.55
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4