2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-1-[4-(pyridin-3-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 745822
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1c(CC(=O)N2CCN(CC2)c2cnccc2)c(oc1c1ccccc1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cccnc1)Cc1nc(oc1C)c1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-16-19(23-21(27-16)17-6-3-2-4-7-17)14-20(26)25-12-10-24(11-13-25)18-8-5-9-22-15-18/h2-9,15H,10-14H2,1H3
• InChIKey: PWZRIHWNIBVCHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-1-[4-(pyridin-3-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-1-[4-(pyridin-3-yl)piperazin-1-yl]ethanone
• 别名: 1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-4-(3-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.036262
• LogD (pH = 7.4): 2.318327
• Log P: 2.3240442
• 摩尔折射率: 113.9616 cm^3
• 极化性: 39.70889 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.7
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4