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

• ChemBase编号: 711307
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: c1(c2nnc(o2)CCC(=O)N2C(C(=O)OCC)CCCC2)c(oc(c1)C)C
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)CCc1nnc(o1)c1cc(oc1C)C
• InChI: InChI=1S/C19H25N3O5/c1-4-25-19(24)15-7-5-6-10-22(15)17(23)9-8-16-20-21-18(27-16)14-11-12(2)26-13(14)3/h11,15H,4-10H2,1-3H3
• InChIKey: NJCHKJFOXFSPOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1501687
• LogD (pH = 7.4): 1.1501687
• Log P: 1.1501687
• 摩尔折射率: 109.3372 cm^3
• 极化性: 37.705658 Å^3
• 极化表面积: 98.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.13
• LOG S: -4.75
• 极化表面积: 98.67 Å^2
• 可自由旋转的化学键: 5