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

• ChemBase编号: 556859
• 分子式: C24H27N5O2
• 平均质量: 417.50348
• 单一同位素质量: 417.21647513
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)CCc1nnc(o1)CCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C24H27N5O2/c1-3-17-8-10-19(25-14-17)16-29(2)24(30)13-12-23-28-27-22(31-23)11-9-18-15-26-21-7-5-4-6-20(18)21/h4-8,10,14-15,26H,3,9,11-13,16H2,1-2H3
• InChIKey: DLCSTKGHABVGHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide
• 别名: N-[(5-ethyl-2-pyridinyl)methyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5411534
• LogD (pH = 7.4): 2.589367
• Log P: 2.5900204
• 摩尔折射率: 120.359 cm^3
• 极化性: 46.47107 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -6.21
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 8