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

• ChemBase编号: 460753
• 分子式: C22H23F2N3O
• 平均质量: 383.4343264
• 单一同位素质量: 383.18091881
• SMILES: c1(nc(c(o1)C)CN1CCN(c2c(C)cccc2)CC1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1oc(c(n1)CN1CCN(CC1)c1ccccc1C)C
• InChI: InChI=1S/C22H23F2N3O/c1-15-5-3-4-6-21(15)27-11-9-26(10-12-27)14-20-16(2)28-22(25-20)18-8-7-17(23)13-19(18)24/h3-8,13H,9-12,14H2,1-2H3
• InChIKey: ZMEWAEVIMJKDCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3113146
• LogD (pH = 7.4): 4.5863776
• Log P: 4.6994023
• 摩尔折射率: 117.0618 cm^3
• 极化性: 40.16817 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.12
• LOG S: -5.35
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4