3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}propan-1-one

• ChemBase编号: 449575
• 分子式: C22H25FN4O3
• 平均质量: 412.4573032
• 单一同位素质量: 412.1910689
• SMILES: c1(c2nnc(o2)CCC(=O)N2CCN(Cc3cc(F)ccc3)CC2)c(oc(c1)C)C
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)CCc1nnc(o1)c1cc(oc1C)C
• InChI: InChI=1S/C22H25FN4O3/c1-15-12-19(16(2)29-15)22-25-24-20(30-22)6-7-21(28)27-10-8-26(9-11-27)14-17-4-3-5-18(23)13-17/h3-5,12-13H,6-11,14H2,1-2H3
• InChIKey: DKGUMCXWPGFWPX-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-[(3-fluorophenyl)methyl]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-[(3-fluorophenyl)methyl]piperazin-1-yl}propan-1-one
• 别名: 1-{3-[5-(2,5-dimethyl-3-furyl)-1,3,4-oxadiazol-2-yl]propanoyl}-4-(3-fluorobenzyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9338808
• LogD (pH = 7.4): 1.7861189
• Log P: 1.8214556
• 摩尔折射率: 122.7267 cm^3
• 极化性: 42.14904 Å^3
• 极化表面积: 75.61 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: 1.75
• LOG S: -3.57
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 6