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

• ChemBase编号: 723191
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(nc(on1)CCC(=O)N1CC(N(C(=O)C)CC)CC1)c1c(OC)cccc1
• Canonical SMILES: CCN(C1CCN(C1)C(=O)CCc1onc(n1)c1ccccc1OC)C(=O)C
• InChI: InChI=1S/C20H26N4O4/c1-4-24(14(2)25)15-11-12-23(13-15)19(26)10-9-18-21-20(22-28-18)16-7-5-6-8-17(16)27-3/h5-8,15H,4,9-13H2,1-3H3
• InChIKey: UIMLEKYDUIUTLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2593608
• LogD (pH = 7.4): 1.259361
• Log P: 1.259361
• 摩尔折射率: 115.1035 cm^3
• 极化性: 40.21448 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.19
• LOG S: -3.49
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 7