3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-1-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 321105
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H29N5O3/c1-29-15-14-26-10-12-27(13-11-26)22(28)9-8-21-25-24-20(30-21)7-6-17-16-23-19-5-3-2-4-18(17)19/h2-5,16,23H,6-15H2,1H3
• InChIKey: SBMQZYRVQBLBJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-1-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-1-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one
• 别名: 3-[2-(5-{3-[4-(2-methoxyethyl)-1-piperazinyl]-3-oxopropyl}-1,3,4-oxadiazol-2-yl)ethyl]-1H-indole

理论计算性质

JChem

• Acid pKa: 17.13493
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.61072105
• LogD (pH = 7.4): 0.7138874
• Log P: 0.8439018
• 摩尔折射率: 115.8769 cm^3
• 极化性: 44.87073 Å^3
• 极化表面积: 87.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.33
• 极化表面积: 87.49 Å^2
• 可自由旋转的化学键: 8