1-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine

• ChemBase编号: 496268
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: c1(nc(c(o1)C)CN1CCN(CC1)C/C=C/c1ccccc1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1oc(c(n1)CN1CCN(CC1)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C26H31N3O3/c1-20-24(27-26(32-20)23-12-11-22(30-2)18-25(23)31-3)19-29-16-14-28(15-17-29)13-7-10-21-8-5-4-6-9-21/h4-12,18H,13-17,19H2,1-3H3/b10-7+
• InChIKey: ZXHONPIWZQQAMF-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• IUPAC传统名: 1-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• 别名: 1-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1024024
• LogD (pH = 7.4): 3.7110503
• Log P: 4.0285034
• 摩尔折射率: 138.9469 cm^3
• 极化性: 49.88488 Å^3
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.22
• LOG S: -3.09
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 6