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

• ChemBase编号: 391359
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: n1c(c(oc1c1ccc(cc1)OC)C)CN1CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: COc1ccc(cc1)c1oc(c(n1)CN1CCN(C(=O)C1)Cc1ccc(cc1)C)C
• InChI: InChI=1S/C24H27N3O3/c1-17-4-6-19(7-5-17)14-27-13-12-26(16-23(27)28)15-22-18(2)30-24(25-22)20-8-10-21(29-3)11-9-20/h4-11H,12-16H2,1-3H3
• InChIKey: CQQCYUIUVKTQRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9894054
• LogD (pH = 7.4): 3.1862414
• Log P: 3.1894286
• 摩尔折射率: 126.8874 cm^3
• 极化性: 45.273186 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 4.26
• LOG S: -3.05
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5