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

• ChemBase编号: 380123
• 分子式: C21H27N5O3S
• 平均质量: 429.53578
• 单一同位素质量: 429.18346075
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)CN1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: COc1cc(ccc1OC)Cc1noc(n1)CN1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C21H27N5O3S/c1-15-22-17(14-30-15)12-25-6-8-26(9-7-25)13-21-23-20(24-29-21)11-16-4-5-18(27-2)19(10-16)28-3/h4-5,10,14H,6-9,11-13H2,1-3H3
• InChIKey: PNHKFLPCXMDJLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.5920858
• LogD (pH = 7.4): 2.299132
• Log P: 2.3224242
• 摩尔折射率: 116.6061 cm^3
• 极化性: 44.36305 Å^3
• 极化表面积: 76.75 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: 8
• 质子供体: 0
• Log P: 2.09
• LOG S: -1.22
• 极化表面积: 76.75 Å^2
• 可自由旋转的化学键: 6