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

• ChemBase编号: 642246
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(nc(c(o1)C)CN1CCNCC1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(c(o1)C)CN1CCNCC1)OC
• InChI: InChI=1S/C17H23N3O3/c1-12-15(11-20-8-6-18-7-9-20)19-17(23-12)14-10-13(21-2)4-5-16(14)22-3/h4-5,10,18H,6-9,11H2,1-3H3
• InChIKey: ABKGSPQYASZEJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.811306
• LogD (pH = 7.4): -0.49653593
• Log P: 1.3110665
• 摩尔折射率: 98.721 cm^3
• 极化性: 34.916203 Å^3
• 极化表面积: 59.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.91
• LOG S: -2.14
• 极化表面积: 59.76 Å^2
• 可自由旋转的化学键: 5