2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 525942
• 分子式: C20H30N4O4
• 平均质量: 390.4766
• 单一同位素质量: 390.22670546
• SMILES: n1c(noc1C(C)C)N1CC(N(Cc2cc(cc(c2)OC)OC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)c1noc(n1)C(C)C
• InChI: InChI=1S/C20H30N4O4/c1-14(2)19-21-20(22-28-19)24-7-6-23(16(13-24)5-8-25)12-15-9-17(26-3)11-18(10-15)27-4/h9-11,14,16,25H,5-8,12-13H2,1-4H3
• InChIKey: JLRWIRCCQRSHQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-(5-isopropyl-1,2,4-oxadiazol-3-yl)piperazin-2-yl}ethanol
• 别名: 2-[1-(3,5-dimethoxybenzyl)-4-(5-isopropyl-1,2,4-oxadiazol-3-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921721
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2360536
• LogD (pH = 7.4): 2.406075
• Log P: 2.4905632
• 摩尔折射率: 109.1078 cm^3
• 极化性: 40.982063 Å^3
• 极化表面积: 84.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.82
• LOG S: -1.74
• 极化表面积: 84.09 Å^2
• 可自由旋转的化学键: 8