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

• ChemBase编号: 523526
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: n1nc(oc1Cc1cc2c(OCO2)cc1)CCC(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: O=C(N1CCN(CC1)C(C)C)CCc1nnc(o1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H26N4O4/c1-14(2)23-7-9-24(10-8-23)20(25)6-5-18-21-22-19(28-18)12-15-3-4-16-17(11-15)27-13-26-16/h3-4,11,14H,5-10,12-13H2,1-2H3
• InChIKey: JXBHHAUVXRSTTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3536917
• LogD (pH = 7.4): 0.32462642
• Log P: 0.7441631
• 摩尔折射率: 104.0802 cm^3
• 极化性: 39.72083 Å^3
• 极化表面积: 80.93 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: 7
• 质子供体: 0
• Log P: 0.16
• LOG S: -1.39
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 5