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

• ChemBase编号: 432739
• 分子式: C24H28FN3O2
• 平均质量: 409.4964232
• 单一同位素质量: 409.21655537
• SMILES: c1(nc(c(o1)C)CN1CCN(c2c(c(ccc2)C)C)CC1)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1nc(c(o1)C)CN1CCN(CC1)c1cccc(c1C)C)F
• InChI: InChI=1S/C24H28FN3O2/c1-16-6-5-7-23(17(16)2)28-12-10-27(11-13-28)15-22-18(3)30-24(26-22)20-14-19(29-4)8-9-21(20)25/h5-9,14H,10-13,15H2,1-4H3
• InChIKey: HZNMNBCFDDIYRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4961605
• LogD (pH = 7.4): 4.792465
• Log P: 4.912451
• 摩尔折射率: 128.3498 cm^3
• 极化性: 44.78834 Å^3
• 极化表面积: 41.74 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: 4
• 质子供体: 0
• Log P: 4.5
• LOG S: -5.11
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 4