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

• ChemBase编号: 791442
• 分子式: C23H27ClN4O3
• 平均质量: 442.93848
• 单一同位素质量: 442.17716842
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)CN1CCN(c2cc(ccc2C)Cl)CC1
• Canonical SMILES: COc1cc(ccc1OC)Cc1noc(n1)CN1CCN(CC1)c1cc(Cl)ccc1C
• InChI: InChI=1S/C23H27ClN4O3/c1-16-4-6-18(24)14-19(16)28-10-8-27(9-11-28)15-23-25-22(26-31-23)13-17-5-7-20(29-2)21(12-17)30-3/h4-7,12,14H,8-11,13,15H2,1-3H3
• InChIKey: XJSSTCFEOCUNHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.121274
• LogD (pH = 7.4): 4.6902895
• Log P: 4.7055535
• 摩尔折射率: 123.2111 cm^3
• 极化性: 46.210564 Å^3
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.77
• LOG S: -4.32
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 5