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

• ChemBase编号: 652226
• 分子式: C15H18ClN3O
• 平均质量: 291.77592
• 单一同位素质量: 291.11383989
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CCNCC1
• Canonical SMILES: Clc1cccc(c1)c1nc(c(o1)C)CN1CCNCC1
• InChI: InChI=1S/C15H18ClN3O/c1-11-14(10-19-7-5-17-6-8-19)18-15(20-11)12-3-2-4-13(16)9-12/h2-4,9,17H,5-8,10H2,1H3
• InChIKey: DPMMLWUTYVFXMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• 别名: 1-{[2-(3-chlorophenyl)-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: 1
• LogD (pH = 5.5): -0.8929091
• LogD (pH = 7.4): 0.42222235
• Log P: 2.2304537
• 摩尔折射率: 90.5994 cm^3
• 极化性: 31.739838 Å^3
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -2.68
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 3