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

• ChemBase编号: 592122
• 分子式: C20H28FN3O2
• 平均质量: 361.4536232
• 单一同位素质量: 361.21655537
• SMILES: c1(nc(c(o1)C)CN1CCN(CC(C)C)CC1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1oc(c(n1)CN1CCN(CC1)CC(C)C)C
• InChI: InChI=1S/C20H28FN3O2/c1-14(2)12-23-7-9-24(10-8-23)13-19-15(3)26-20(22-19)17-6-5-16(25-4)11-18(17)21/h5-6,11,14H,7-10,12-13H2,1-4H3
• InChIKey: XOTVHHCBOQYPAU-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-methylpropyl)piperazine
• IUPAC传统名: 1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-methylpropyl)piperazine
• 别名: 1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-isobutylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.28000775
• LogD (pH = 7.4): 2.0097902
• Log P: 3.2387908
• 摩尔折射率: 111.5131 cm^3
• 极化性: 39.41662 Å^3
• 极化表面积: 41.74 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: 2.78
• LOG S: -3.2
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 6