N-benzyl-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide

• ChemBase编号: 709052
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)CCc1nnc(o1)CCc1c[nH]c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C23H24N4O2/c1-27(16-17-7-3-2-4-8-17)23(28)14-13-22-26-25-21(29-22)12-11-18-15-24-20-10-6-5-9-19(18)20/h2-10,15,24H,11-14,16H2,1H3
• InChIKey: AMJWGDPJGSYMAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide
• IUPAC传统名: N-benzyl-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide
• 别名: N-benzyl-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 17.13493
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7682307
• LogD (pH = 7.4): 2.768231
• Log P: 2.768231
• 摩尔折射率: 113.3959 cm^3
• 极化性: 43.770325 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -5.86
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 8