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

• ChemBase编号: 576121
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: n1c(c(oc1c1ccc(cc1)F)C)CN1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)F
• InChI: InChI=1S/C22H24FN3O2/c1-16-19(24-22(28-16)17-7-9-18(23)10-8-17)15-25-11-13-26(14-12-25)20-5-3-4-6-21(20)27-2/h3-10H,11-15H2,1-2H3
• InChIKey: ZPSHPZXNHIREIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6484911
• LogD (pH = 7.4): 3.8043394
• Log P: 3.885608
• 摩尔折射率: 118.2674 cm^3
• 极化性: 41.252327 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: 3.49
• LOG S: -4.31
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 4