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

• ChemBase编号: 691286
• 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)c1cc(c(cc1C)OC)C
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)Cc1nc(oc1C)c1cc(C)c(cc1C)OC
• InChI: InChI=1S/C26H33N3O3/c1-6-31-24-10-8-7-9-23(24)29-13-11-28(12-14-29)17-22-20(4)32-26(27-22)21-15-19(3)25(30-5)16-18(21)2/h7-10,15-16H,6,11-14,17H2,1-5H3
• InChIKey: UVIQFNPIGBITGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7066433
• LogD (pH = 7.4): 4.882931
• Log P: 4.9688854
• 摩尔折射率: 139.3452 cm^3
• 极化性: 49.495472 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.58
• LOG S: -5.64
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 4