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

• ChemBase编号: 410502
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: c1(nc(c(o1)C)CN1CCN(c2c(OCC)cccc2)CC1)c1c(c(OC)ccc1)OC
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)Cc1nc(oc1C)c1cccc(c1OC)OC
• InChI: InChI=1S/C25H31N3O4/c1-5-31-22-11-7-6-10-21(22)28-15-13-27(14-16-28)17-20-18(2)32-25(26-20)19-9-8-12-23(29-3)24(19)30-4/h6-12H,5,13-17H2,1-4H3
• InChIKey: FLPDRNQSBOOQRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5936124
• LogD (pH = 7.4): 3.711179
• Log P: 3.7843714
• 摩尔折射率: 135.726 cm^3
• 极化性: 48.487015 Å^3
• 极化表面积: 60.2 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: 3.03
• LOG S: -4.46
• 极化表面积: 60.2 Å^2
• 可自由旋转的化学键: 4