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

• ChemBase编号: 566232
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(nc(c(o1)C)CN1C(C(=O)N(CC1)C)C)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nc(c(o1)C)CN1CCN(C(=O)C1C)C
• InChI: InChI=1S/C22H25N3O3/c1-14-22(26)24(3)11-12-25(14)13-19-15(2)28-21(23-19)18-9-10-20(27-4)17-8-6-5-7-16(17)18/h5-10,14H,11-13H2,1-4H3
• InChIKey: PABMJIFKMXVUCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1077602
• LogD (pH = 7.4): 2.50152
• Log P: 2.5097752
• 摩尔折射率: 118.1777 cm^3
• 极化性: 43.27947 Å^3
• 极化表面积: 58.81 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: 3.33
• LOG S: -4.81
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4