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

• ChemBase编号: 502666
• 分子式: C21H22ClN3O2
• 平均质量: 383.87128
• 单一同位素质量: 383.14005464
• SMILES: c1(nc(c(o1)C)CN1CCN(c2c(O)cccc2)CC1)c1c(Cl)cccc1
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)c1ccccc1O)c1ccccc1Cl
• InChI: InChI=1S/C21H22ClN3O2/c1-15-18(23-21(27-15)16-6-2-3-7-17(16)22)14-24-10-12-25(13-11-24)19-8-4-5-9-20(19)26/h2-9,26H,10-14H2,1H3
• InChIKey: OVOOGHVVGDCRFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.198465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.980645
• LogD (pH = 7.4): 4.1220884
• Log P: 4.2010565
• 摩尔折射率: 118.3735 cm^3
• 极化性: 41.57165 Å^3
• 极化表面积: 52.74 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: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.66
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 4