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

• ChemBase编号: 706558
• 分子式: C25H29N3O5
• 平均质量: 451.51486
• 单一同位素质量: 451.21072104
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN1CCN(C(=O)c2c(OC)cccc2)CC1
• Canonical SMILES: COc1cc(ccc1OC)c1oc(c(n1)CN1CCN(CC1)C(=O)c1ccccc1OC)C
• InChI: InChI=1S/C25H29N3O5/c1-17-20(26-24(33-17)18-9-10-22(31-3)23(15-18)32-4)16-27-11-13-28(14-12-27)25(29)19-7-5-6-8-21(19)30-2/h5-10,15H,11-14,16H2,1-4H3
• InChIKey: QTZPAOPVGBCDCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2097664
• LogD (pH = 7.4): 2.609077
• Log P: 2.617512
• 摩尔折射率: 135.4206 cm^3
• 极化性: 48.339195 Å^3
• 极化表面积: 77.27 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: 7
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.14
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 4