3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[1-(thiophen-2-yl)propan-2-yl]propanamide

• ChemBase编号: 564035
• 分子式: C22H24N4O2S
• 平均质量: 408.51656
• 单一同位素质量: 408.16199703
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)NC(Cc1sccc1)C
• Canonical SMILES: CC(Cc1cccs1)NC(=O)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H24N4O2S/c1-15(13-17-5-4-12-29-17)24-20(27)9-11-22-26-25-21(28-22)10-8-16-14-23-19-7-3-2-6-18(16)19/h2-7,12,14-15,23H,8-11,13H2,1H3,(H,24,27)
• InChIKey: KKIGPJWOHIHSDB-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}-N-[1-(thiophen-2-yl)propan-2-yl]propanamide
• IUPAC传统名: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[1-(thiophen-2-yl)propan-2-yl]propanamide
• 别名: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[1-methyl-2-(2-thienyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.043583
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1626723
• LogD (pH = 7.4): 3.1626723
• Log P: 3.1626723
• 摩尔折射率: 114.6733 cm^3
• 极化性: 44.256058 Å^3
• 极化表面积: 83.81 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: 4
• 质子供体: 2
• Log P: 1.81
• LOG S: -6.02
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 9