1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-methylpiperazine

• ChemBase编号: 531721
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(nc(c(o1)C)CN1CCN(CC1)C)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1nc(c(o1)C)CN1CCN(CC1)C
• InChI: InChI=1S/C19H27N3O2/c1-13-14(2)18(23-5)7-6-16(13)19-20-17(15(3)24-19)12-22-10-8-21(4)9-11-22/h6-7H,8-12H2,1-5H3
• InChIKey: SWCPGQSEXLJLGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.59531814
• LogD (pH = 7.4): 2.327672
• Log P: 2.8786285
• 摩尔折射率: 107.6349 cm^3
• 极化性: 37.76825 Å^3
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.61
• LOG S: -2.82
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 4