2-(4-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 485732
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(nc(c(o1)C)CN1CCN(c2ncccn2)CC1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1oc(c(n1)CN1CCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C21H25N5O2/c1-3-27-19-8-5-4-7-17(19)20-24-18(16(2)28-20)15-25-11-13-26(14-12-25)21-22-9-6-10-23-21/h4-10H,3,11-15H2,1-2H3
• InChIKey: CWVARKNJMZLKQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 2-(4-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)pyrimidine
• 别名: 2-(4-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-piperazinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9116788
• LogD (pH = 7.4): 2.8143477
• Log P: 2.8549895
• 摩尔折射率: 119.4099 cm^3
• 极化性: 41.657936 Å^3
• 极化表面积: 67.52 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: 6
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.72
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 4