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

• ChemBase编号: 859425
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: c1(nc(c(o1)C)CN1CCN(CC1)CCO)c1c(Cl)cccc1
• Canonical SMILES: OCCN1CCN(CC1)Cc1nc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C17H22ClN3O2/c1-13-16(12-21-8-6-20(7-9-21)10-11-22)19-17(23-13)14-4-2-3-5-15(14)18/h2-5,22H,6-12H2,1H3
• InChIKey: IWJAWVKDBCMAJC-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)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)ethanol
• 别名: 2-(4-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.593098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18805599
• LogD (pH = 7.4): 1.4950155
• Log P: 1.9233997
• 摩尔折射率: 102.1864 cm^3
• 极化性: 36.06423 Å^3
• 极化表面积: 52.74 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: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -1.86
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 5