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

• ChemBase编号: 717349
• 分子式: C21H20ClF2N3O
• 平均质量: 403.8528064
• 单一同位素质量: 403.1262964
• SMILES: c1(nc(c(o1)C)CN1CCN(c2c(Cl)cccc2)CC1)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)c1nc(c(o1)C)CN1CCN(CC1)c1ccccc1Cl)F
• InChI: InChI=1S/C21H20ClF2N3O/c1-14-19(25-21(28-14)16-12-15(23)6-7-18(16)24)13-26-8-10-27(11-9-26)20-5-3-2-4-17(20)22/h2-7,12H,8-11,13H2,1H3
• InChIKey: NZHOMDXEEDKCMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-4-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-(2-chlorophenyl)-4-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• 别名: 1-(2-chlorophenyl)-4-{[2-(2,5-difluorophenyl)-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): 4.0241776
• LogD (pH = 7.4): 4.76434
• Log P: 4.7900257
• 摩尔折射率: 116.8254 cm^3
• 极化性: 40.314392 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: 4.5
• LOG S: -5.11
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4