3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 563797
• 分子式: C22H26N4O4
• 平均质量: 410.46624
• 单一同位素质量: 410.19540533
• SMILES: c1(c2nnc(o2)CCC(=O)N2CCN(c3c(OC)cccc3)CC2)c(oc(c1)C)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C(=O)CCc1nnc(o1)c1cc(oc1C)C
• InChI: InChI=1S/C22H26N4O4/c1-15-14-17(16(2)29-15)22-24-23-20(30-22)8-9-21(27)26-12-10-25(11-13-26)18-6-4-5-7-19(18)28-3/h4-7,14H,8-13H2,1-3H3
• InChIKey: LEAKEVWUHUSFEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
• 别名: 1-{3-[5-(2,5-dimethyl-3-furyl)-1,3,4-oxadiazol-2-yl]propanoyl}-4-(2-methoxyphenyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6874999
• LogD (pH = 7.4): 1.6877266
• Log P: 1.6877295
• 摩尔折射率: 124.8594 cm^3
• 极化性: 42.77442 Å^3
• 极化表面积: 84.84 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: 0.29
• LOG S: -4.67
• 极化表面积: 84.84 Å^2
• 可自由旋转的化学键: 5