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

• ChemBase编号: 400837
• 分子式: C19H23N3O5S
• 平均质量: 405.46802
• 单一同位素质量: 405.13584185
• SMILES: c1(nnc(o1)CCC(=O)N1CC(C(=O)OCC)CCC1)c1sc(cc1)C(=O)C
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)CCc1nnc(o1)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C19H23N3O5S/c1-3-26-19(25)13-5-4-10-22(11-13)17(24)9-8-16-20-21-18(27-16)15-7-6-14(28-15)12(2)23/h6-7,13H,3-5,8-11H2,1-2H3
• InChIKey: DYKBECBJSFGTSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanoyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanoyl}piperidine-3-carboxylate
• 别名: ethyl 1-{3-[5-(5-acetyl-2-thienyl)-1,3,4-oxadiazol-2-yl]propanoyl}-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.581344
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7667478
• LogD (pH = 7.4): 0.76674783
• Log P: 0.7667479
• 摩尔折射率: 113.8572 cm^3
• 极化性: 39.767574 Å^3
• 极化表面积: 102.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.51
• LOG S: -3.85
• 极化表面积: 102.6 Å^2
• 可自由旋转的化学键: 6