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

• ChemBase编号: 564150
• 分子式: C23H26N4O5
• 平均质量: 438.47634
• 单一同位素质量: 438.19031995
• SMILES: c1(c2nnc(o2)CCC(=O)N2CCN(Cc3cc4c(OCO4)cc3)CC2)c(oc(c1)C)C
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccc2c(c1)OCO2)CCc1nnc(o1)c1cc(oc1C)C
• InChI: InChI=1S/C23H26N4O5/c1-15-11-18(16(2)31-15)23-25-24-21(32-23)5-6-22(28)27-9-7-26(8-10-27)13-17-3-4-19-20(12-17)30-14-29-19/h3-4,11-12H,5-10,13-14H2,1-2H3
• InChIKey: ZBNITIUSJSUJLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.45753756
• LogD (pH = 7.4): 1.2703586
• Log P: 1.3019872
• 摩尔折射率: 128.2772 cm^3
• 极化性: 44.96225 Å^3
• 极化表面积: 94.07 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: 8
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.45
• 极化表面积: 94.07 Å^2
• 可自由旋转的化学键: 6