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

• ChemBase编号: 554422
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COc1ccc(cc1C)c1oc(c(n1)CN1CCN(CC1)c1ccccc1F)C
• InChI: InChI=1S/C23H26FN3O2/c1-16-14-18(8-9-22(16)28-3)23-25-20(17(2)29-23)15-26-10-12-27(13-11-26)21-7-5-4-6-19(21)24/h4-9,14H,10-13,15H2,1-3H3
• InChIKey: QHLYSNCGUWFDNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 43.016106 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3609579
• LogD (pH = 7.4): 4.3477902
• Log P: 4.3990293
• 摩尔折射率: 123.3086 cm^3

Provided by Chembridge

• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 4.14
• LOG S: -5.41