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

• ChemBase编号: 453134
• 分子式: C23H25N3O4
• 平均质量: 407.4623
• 单一同位素质量: 407.1845063
• SMILES: c1(nc(c(o1)C)CN1CC(=O)N(CC1)c1ccccc1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1oc(c(n1)CN1CCN(C(=O)C1)c1ccccc1)C
• InChI: InChI=1S/C23H25N3O4/c1-16-20(24-23(30-16)19-10-9-18(28-2)13-21(19)29-3)14-25-11-12-26(22(27)15-25)17-7-5-4-6-8-17/h4-10,13H,11-12,14-15H2,1-3H3
• InChIKey: GRNWOLKLCKKKBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-phenylpiperazin-2-one
• IUPAC传统名: 4-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-phenylpiperazin-2-one
• 别名: 4-{[2-(2,4-dimethoxyphenyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3216193
• LogD (pH = 7.4): 2.4499137
• Log P: 2.4518213
• 摩尔折射率: 123.4744 cm^3
• 极化性: 44.179264 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.58
• LOG S: -2.93
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 4