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

• ChemBase编号: 547639
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: n1c(noc1CN1CCN(C(=O)OCC)CC1)c1ccccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C16H20N4O3/c1-2-22-16(21)20-10-8-19(9-11-20)12-14-17-15(18-23-14)13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3
• InChIKey: YZOPPHDBIVYYMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carboxylate
• 别名: ethyl 4-[(3-phenyl-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): 2.1288905
• LogD (pH = 7.4): 2.3413417
• Log P: 2.3448503
• 摩尔折射率: 96.6484 cm^3
• 极化性: 33.160393 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 2.6
• LOG S: -2.49
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 3