1-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2,6-dimethylpyridin-4-yl)piperazine

• ChemBase编号: 828218
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: c1(nc(c(o1)C)CN1CCN(c2cc(nc(c2)C)C)CC1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1oc(c(n1)CN1CCN(CC1)c1cc(C)nc(c1)C)C
• InChI: InChI=1S/C24H30N4O3/c1-16-12-19(13-17(2)25-16)28-10-8-27(9-11-28)15-22-18(3)31-24(26-22)21-7-6-20(29-4)14-23(21)30-5/h6-7,12-14H,8-11,15H2,1-5H3
• InChIKey: JEGLOKQKSSQXDR-UHFFFAOYSA-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-(2,6-dimethylpyridin-4-yl)piperazine
• IUPAC传统名: 1-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2,6-dimethylpyridin-4-yl)piperazine
• 别名: 1-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2,6-dimethyl-4-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5377728
• LogD (pH = 7.4): 0.9331448
• Log P: 2.6303027
• 摩尔折射率: 131.5403 cm^3
• 极化性: 46.748974 Å^3
• 极化表面积: 63.86 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: 2.88
• LOG S: -4.46
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 4