1-(2-fluorophenyl)-4-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine

• ChemBase编号: 596778
• 分子式: C23H24FN3O4
• 平均质量: 425.4527632
• 单一同位素质量: 425.17508448
• SMILES: n1c(oc(c1CN1CCN(c2c(F)cccc2)CC1)C)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nc(c(o1)C)CN1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C23H24FN3O4/c1-15-18(13-26-7-9-27(10-8-26)19-6-4-3-5-17(19)24)25-23(31-15)16-11-20(28-2)22-21(12-16)29-14-30-22/h3-6,11-12H,7-10,13-14H2,1-2H3
• InChIKey: IACIIPJSLQTMKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-4-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-(2-fluorophenyl)-4-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• 别名: 1-(2-fluorophenyl)-4-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5163734
• LogD (pH = 7.4): 3.4629533
• Log P: 3.5088413
• 摩尔折射率: 124.0343 cm^3
• 极化性: 43.754284 Å^3
• 极化表面积: 60.2 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: 6
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.79
• 极化表面积: 60.2 Å^2
• 可自由旋转的化学键: 4