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

• ChemBase编号: 398053
• 分子式: C21H23ClN4O
• 平均质量: 382.88652
• 单一同位素质量: 382.15603906
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CCN(Cc2cnccc2)CC1
• Canonical SMILES: Clc1cccc(c1)c1nc(c(o1)C)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H23ClN4O/c1-16-20(24-21(27-16)18-5-2-6-19(22)12-18)15-26-10-8-25(9-11-26)14-17-4-3-7-23-13-17/h2-7,12-13H,8-11,14-15H2,1H3
• InChIKey: VIVJXUYGALWMNS-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}-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(3-pyridinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3224738
• LogD (pH = 7.4): 2.8674333
• Log P: 3.1203024
• 摩尔折射率: 118.3498 cm^3
• 极化性: 42.27625 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: 3.4
• LOG S: -2.33
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5