2-[4-(3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)piperazin-1-yl]-N-(propan-2-yl)acetamide

• ChemBase编号: 549197
• 分子式: C23H33N5O4
• 平均质量: 443.53922
• 单一同位素质量: 443.25325456
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)N1CCN(CC(=O)NC(C)C)CC1
• Canonical SMILES: COc1ccccc1CCc1nnc(o1)CCC(=O)N1CCN(CC1)CC(=O)NC(C)C
• InChI: InChI=1S/C23H33N5O4/c1-17(2)24-20(29)16-27-12-14-28(15-13-27)23(30)11-10-22-26-25-21(32-22)9-8-18-6-4-5-7-19(18)31-3/h4-7,17H,8-16H2,1-3H3,(H,24,29)
• InChIKey: JBGRIFVQFAGUCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)piperazin-1-yl]-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-2-[4-(3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)piperazin-1-yl]acetamide
• 别名: N-isopropyl-2-[4-(3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.351982
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.100694835
• LogD (pH = 7.4): 0.29425055
• Log P: 0.3025438
• 摩尔折射率: 122.181 cm^3
• 极化性: 46.427845 Å^3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.05
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 8