1-(2-ethoxyphenyl)-4-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine

• ChemBase编号: 613479
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: c1(nc(c(o1)C)CN1CCN(c2c(OCC)cccc2)CC1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)Cc1nc(oc1C)c1ccc(c(c1C)C)OC
• InChI: InChI=1S/C26H33N3O3/c1-6-31-25-10-8-7-9-23(25)29-15-13-28(14-16-29)17-22-20(4)32-26(27-22)21-11-12-24(30-5)19(3)18(21)2/h7-12H,6,13-17H2,1-5H3
• InChIKey: NHSQNYQKPZIZKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 4.53
• LOG S: -5.51
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5

JChem

• LogD (pH = 5.5): 3.7061398
• LogD (pH = 7.4): 4.882835
• Log P: 4.9688854
• 摩尔折射率: 139.3452 cm^3
• 极化性: 49.49567 Å^3
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0