1-ethyl-4-{[methyl({[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}pyrrolidin-2-one

• ChemBase编号: 353476
• 分子式: C20H28N4O5
• 平均质量: 404.46012
• 单一同位素质量: 404.20597002
• SMILES: c1(nc(on1)CN(CC1CN(C(=O)C1)CC)C)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: CCN1CC(CC1=O)CN(Cc1onc(n1)c1ccc(c(c1OC)OC)OC)C
• InChI: InChI=1S/C20H28N4O5/c1-6-24-11-13(9-17(24)25)10-23(2)12-16-21-20(22-29-16)14-7-8-15(26-3)19(28-5)18(14)27-4/h7-8,13H,6,9-12H2,1-5H3
• InChIKey: FRUKBHGHFFBOID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[methyl({[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-{[methyl({[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}pyrrolidin-2-one
• 别名: 1-ethyl-4-[(methyl{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.9420758
• LogD (pH = 7.4): 0.7596138
• Log P: 1.2154541
• 摩尔折射率: 119.2879 cm^3
• 极化性: 41.896458 Å^3
• 极化表面积: 90.16 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: 8
• 质子供体: 0
• Log P: 0.44
• LOG S: -0.19
• 极化表面积: 90.16 Å^2
• 可自由旋转的化学键: 5