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

• ChemBase编号: 510867
• 分子式: C23H25ClFN3O2
• 平均质量: 429.9149032
• 单一同位素质量: 429.16193296
• SMILES: c1(nc(c(o1)C)CN1CCN(c2cc(ccc2C)Cl)CC1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1oc(c(n1)CN1CCN(CC1)c1cc(Cl)ccc1C)C
• InChI: InChI=1S/C23H25ClFN3O2/c1-15-4-5-17(24)12-22(15)28-10-8-27(9-11-28)14-21-16(2)30-23(26-21)19-7-6-18(29-3)13-20(19)25/h4-7,12-13H,8-11,14H2,1-3H3
• InChIKey: DFMGBRBFANIUQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-2-methylphenyl)-4-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-(5-chloro-2-methylphenyl)-4-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• 别名: 1-(5-chloro-2-methylphenyl)-4-{[2-(2-fluoro-4-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): 3.7113302
• LogD (pH = 7.4): 4.9113264
• Log P: 5.003074
• 摩尔折射率: 128.1134 cm^3
• 极化性: 44.89695 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.94
• LOG S: -5.58
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 4