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

• ChemBase编号: 465697
• 分子式: C21H23ClN4O
• 平均质量: 382.88652
• 单一同位素质量: 382.15603906
• SMILES: c1(nc(c(o1)C)CN1CCN(Cc2cnccc2)CC1)c1c(Cl)cccc1
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)Cc1cccnc1)c1ccccc1Cl
• InChI: InChI=1S/C21H23ClN4O/c1-16-20(24-21(27-16)18-6-2-3-7-19(18)22)15-26-11-9-25(10-12-26)14-17-5-4-8-23-13-17/h2-8,13H,9-12,14-15H2,1H3
• InChIKey: UVSZMDMGMGHGQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3319545
• LogD (pH = 7.4): 2.8717227
• Log P: 3.1203024
• 摩尔折射率: 118.3498 cm^3
• 极化性: 42.29418 Å^3
• 极化表面积: 45.4 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: 0
• Log P: 1.74
• LOG S: -1.17
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5