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

• ChemBase编号: 818683
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)CCc1nnc(o1)CCc1c[nH]c2c1cccc2)CC(=C)C
• InChI: InChI=1S/C21H26N4O2/c1-4-25(14-15(2)3)21(26)12-11-20-24-23-19(27-20)10-9-16-13-22-18-8-6-5-7-17(16)18/h5-8,13,22H,2,4,9-12,14H2,1,3H3
• InChIKey: MIBWVZPOUSWRMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-(2-methylprop-2-en-1-yl)propanamide
• IUPAC传统名: N-ethyl-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-(2-methylprop-2-en-1-yl)propanamide
• 别名: N-ethyl-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-(2-methyl-2-propen-1-yl)propanamide

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): 2.3751767
• LogD (pH = 7.4): 2.375177
• Log P: 2.375177
• 摩尔折射率: 106.9766 cm^3
• 极化性: 41.298737 Å^3
• 极化表面积: 75.02 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: 1
• Log P: 1.27
• LOG S: -5.12
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 8