1-(3-chlorophenyl)-4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine

• ChemBase编号: 601903
• 分子式: C22H25ClN4O4
• 平均质量: 444.9113
• 单一同位素质量: 444.15643298
• SMILES: c1(nc(on1)CN1CCN(c2cc(Cl)ccc2)CC1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C22H25ClN4O4/c1-28-18-8-7-17(20(29-2)21(18)30-3)22-24-19(31-25-22)14-26-9-11-27(12-10-26)16-6-4-5-15(23)13-16/h4-8,13H,9-12,14H2,1-3H3
• InChIKey: UPADZLWESGFQPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-(3-chlorophenyl)-4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• 别名: 1-(3-chlorophenyl)-4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine

理论计算性质

Provided by Chembridge

• LOG S: -3.66
• 极化表面积: 73.09 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 0
• Log P: 2.51

JChem

• 摩尔折射率: 130.6979 cm^3
• 极化性: 45.907078 Å^3
• 极化表面积: 73.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.138826
• LogD (pH = 7.4): 4.0096865
• Log P: 4.0468845