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

• ChemBase编号: 667506
• 分子式: C20H28N4O5
• 平均质量: 404.46012
• 单一同位素质量: 404.20597002
• SMILES: c1(nc(on1)CN(CC1NC(=O)CC1)C(C)C)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN(C(C)C)CC1CCC(=O)N1
• InChI: InChI=1S/C20H28N4O5/c1-12(2)24(10-13-6-9-16(25)21-13)11-17-22-20(23-29-17)14-7-8-15(26-3)19(28-5)18(14)27-4/h7-8,12-13H,6,9-11H2,1-5H3,(H,21,25)
• InChIKey: VBFPMQIONRHHBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.67193
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.10530098
• LogD (pH = 7.4): 1.464907
• Log P: 1.7394872
• 摩尔折射率: 118.471 cm^3
• 极化性: 41.896458 Å^3
• 极化表面积: 98.95 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: 1
• Log P: 0.49
• LOG S: -0.93
• 极化表面积: 98.95 Å^2
• 可自由旋转的化学键: 5