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

• ChemBase编号: 365386
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: c1(nnc(o1)CCC(=O)N1CCN(C(=O)OCC)CC1)c1cscc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CCc1nnc(o1)c1cscc1
• InChI: InChI=1S/C16H20N4O4S/c1-2-23-16(22)20-8-6-19(7-9-20)14(21)4-3-13-17-18-15(24-13)12-5-10-25-11-12/h5,10-11H,2-4,6-9H2,1H3
• InChIKey: MMOQFDRTEPSZIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.39834768
• LogD (pH = 7.4): 0.39834774
• Log P: 0.39834774
• 摩尔折射率: 102.8341 cm^3
• 极化性: 35.30928 Å^3
• 极化表面积: 88.77 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: 0.66
• LOG S: -3.73
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 4