4-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-phenylpiperazin-2-one

• ChemBase编号: 583475
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1C)c1oc(c(n1)CN1CCN(C(=O)C1)c1ccccc1)C
• InChI: InChI=1S/C23H25N3O3/c1-16-13-18(9-10-21(16)28-3)23-24-20(17(2)29-23)14-25-11-12-26(22(27)15-25)19-7-5-4-6-8-19/h4-10,13H,11-12,14-15H2,1-3H3
• InChIKey: WJVJHDHSATZSLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-phenylpiperazin-2-one
• IUPAC传统名: 4-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-phenylpiperazin-2-one
• 别名: 4-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.531143
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9700327
• LogD (pH = 7.4): 3.1206129
• Log P: 3.1229138
• 摩尔折射率: 122.0524 cm^3
• 极化性: 43.421494 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 4.58
• LOG S: -3.88
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4