2-(1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-imidazol-2-yl)pyridine

• ChemBase编号: 750894
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(nc(c(o1)C)Cn1c(ncc1)c1ncccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)Cn1ccnc1c1ccccn1
• InChI: InChI=1S/C21H20N4O2/c1-3-26-19-10-5-4-8-16(19)21-24-18(15(2)27-21)14-25-13-12-23-20(25)17-9-6-7-11-22-17/h4-13H,3,14H2,1-2H3
• InChIKey: ICYGBOLTCDIIFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4408667
• LogD (pH = 7.4): 3.4426816
• Log P: 3.4427047
• 摩尔折射率: 122.7451 cm^3
• 极化性: 40.26152 Å^3
• 极化表面积: 65.97 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: 0
• Log P: 3.06
• LOG S: -4.44
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6