1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(2-methoxyphenyl)methyl]piperazine

• ChemBase编号: 827259
• 分子式: C24H28FN3O3
• 平均质量: 425.4958232
• 单一同位素质量: 425.21146999
• SMILES: c1(nc(c(o1)C)CN1CCN(Cc2c(OC)cccc2)CC1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1oc(c(n1)CN1CCN(CC1)Cc1ccccc1OC)C
• InChI: InChI=1S/C24H28FN3O3/c1-17-22(26-24(31-17)20-9-8-19(29-2)14-21(20)25)16-28-12-10-27(11-13-28)15-18-6-4-5-7-23(18)30-3/h4-9,14H,10-13,15-16H2,1-3H3
• InChIKey: RHGXEBZCFCSSRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(2-methoxyphenyl)methyl]piperazine
• IUPAC传统名: 1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(2-methoxyphenyl)methyl]piperazine
• 别名: 1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-methoxybenzyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.723532
• LogD (pH = 7.4): 3.288943
• Log P: 3.5612895
• 摩尔折射率: 128.8447 cm^3
• 极化性: 46.00131 Å^3
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.33
• LOG S: -2.33
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 5