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

• ChemBase编号: 366942
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(nc(c(o1)C)CN1CC(=O)N(CC1)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(c(o1)C)CN1CCN(C(=O)C1)C)OC
• InChI: InChI=1S/C18H23N3O4/c1-12-15(10-21-8-7-20(2)17(22)11-21)19-18(25-12)14-9-13(23-3)5-6-16(14)24-4/h5-6,9H,7-8,10-11H2,1-4H3
• InChIKey: HYHSCXKMZVALBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.61654496
• LogD (pH = 7.4): 0.79111415
• Log P: 0.79386276
• 摩尔折射率: 103.6968 cm^3
• 极化性: 36.456043 Å^3
• 极化表面积: 68.04 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: 0
• Log P: 1.38
• LOG S: -2.9
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5