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

• ChemBase编号: 548071
• 分子式: C20H27ClN4O2
• 平均质量: 390.90698
• 单一同位素质量: 390.1822538
• SMILES: c1(nc(c(o1)C)CN1CCN(CC(=O)NC(C)C)CC1)c1c(Cl)cccc1
• Canonical SMILES: CC(NC(=O)CN1CCN(CC1)Cc1nc(oc1C)c1ccccc1Cl)C
• InChI: InChI=1S/C20H27ClN4O2/c1-14(2)22-19(26)13-25-10-8-24(9-11-25)12-18-15(3)27-20(23-18)16-6-4-5-7-17(16)21/h4-7,14H,8-13H2,1-3H3,(H,22,26)
• InChIKey: WLJBKHSTFHYZMQ-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)-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-(4-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)-N-isopropylacetamide
• 别名: 2-(4-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-piperazinyl)-N-isopropylacetamide

理论计算性质

JChem

• Acid pKa: 15.109875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0507729
• LogD (pH = 7.4): 2.201475
• Log P: 2.2816014
• 摩尔折射率: 117.865 cm^3
• 极化性: 42.17885 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.03
• LOG S: -2.33
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 5