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

• ChemBase编号: 745723
• 分子式: C23H25N5O2S
• 平均质量: 435.5419
• 单一同位素质量: 435.17289607
• SMILES: N1(C(c2nccs2)CCCC1)C(=O)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(N1CCCCC1c1nccs1)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H25N5O2S/c29-22(28-13-4-3-7-19(28)23-24-12-14-31-23)11-10-21-27-26-20(30-21)9-8-16-15-25-18-6-2-1-5-17(16)18/h1-2,5-6,12,14-15,19,25H,3-4,7-11,13H2
• InChIKey: FRLMDSRJGYTVRG-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-[2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-1-[2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
• 别名: 3-[2-(5-{3-oxo-3-[2-(1,3-thiazol-2-yl)-1-piperidinyl]propyl}-1,3,4-oxadiazol-2-yl)ethyl]-1H-indole

理论计算性质

JChem

• Acid pKa: 17.13493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5623474
• LogD (pH = 7.4): 2.5625105
• Log P: 2.5625124
• 摩尔折射率: 119.8186 cm^3
• 极化性: 46.342022 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -6.6
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 7