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

• ChemBase编号: 484773
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)CN1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)Cc1onc(n1)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C19H28N4O4/c1-24-11-10-22-6-8-23(9-7-22)14-19-20-18(21-27-19)13-15-4-5-16(25-2)17(12-15)26-3/h4-5,12H,6-11,13-14H2,1-3H3
• InChIKey: HSLXBGNOHJTTEV-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-methoxyethyl)piperazine
• IUPAC传统名: 1-({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(2-methoxyethyl)piperazine
• 别名: 1-{[3-(3,4-dimethoxybenzyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(2-methoxyethyl)piperazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.39817625
• LogD (pH = 7.4): 1.2112818
• Log P: 1.5262282
• 摩尔折射率: 103.9101 cm^3
• 极化性: 39.59989 Å^3
• 极化表面积: 73.09 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: 0
• Log P: 1.34
• LOG S: 0.34
• 极化表面积: 73.09 Å^2
• 可自由旋转的化学键: 6