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

• ChemBase编号: 337452
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)N(C(c1ccc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1)C(N(C(=O)CCc1nnc(o1)CCc1c[nH]c2c1cccc2)C)C
• InChI: InChI=1S/C25H28N4O3/c1-17(18-8-11-20(31-3)12-9-18)29(2)25(30)15-14-24-28-27-23(32-24)13-10-19-16-26-22-7-5-4-6-21(19)22/h4-9,11-12,16-17,26H,10,13-15H2,1-3H3
• InChIKey: IIKDKXJYVSJEHG-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-(4-methoxyphenyl)ethyl]-N-methylpropanamide
• IUPAC传统名: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[1-(4-methoxyphenyl)ethyl]-N-methylpropanamide
• 别名: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[1-(4-methoxyphenyl)ethyl]-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): 3.0271344
• LogD (pH = 7.4): 3.0271347
• Log P: 3.0271347
• 摩尔折射率: 124.2779 cm^3
• 极化性: 48.122154 Å^3
• 极化表面积: 84.25 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: 1.57
• LOG S: -5.61
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 8