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

• ChemBase编号: 446985
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: n1c(c(oc1c1cc(F)ccc1)C)CN1CCN(c2c(c(ccc2)C)C)CC1
• Canonical SMILES: Fc1cccc(c1)c1oc(c(n1)CN1CCN(CC1)c1cccc(c1C)C)C
• InChI: InChI=1S/C23H26FN3O/c1-16-6-4-9-22(17(16)2)27-12-10-26(11-13-27)15-21-18(3)28-23(25-21)19-7-5-8-20(24)14-19/h4-9,14H,10-13,15H2,1-3H3
• InChIKey: DNDGHWRJAHTSIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5883303
• LogD (pH = 7.4): 4.9325852
• Log P: 5.070122
• 摩尔折射率: 121.8866 cm^3
• 极化性: 42.265686 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.42
• LOG S: -5.54
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4