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

• ChemBase编号: 516516
• 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)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)Cc1nc(oc1C)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H29N3O5/c1-17-21(26-24(33-17)18-8-9-22(31-3)23(15-18)32-4)16-27-10-12-28(13-11-27)25(29)19-6-5-7-20(14-19)30-2/h5-9,14-15H,10-13,16H2,1-4H3
• InChIKey: XRZBRGBWPKIKKK-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-(3-methoxybenzoyl)piperazine
• IUPAC传统名: 1-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(3-methoxybenzoyl)piperazine
• 别名: 1-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(3-methoxybenzoyl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1731205
• LogD (pH = 7.4): 2.60787
• Log P: 2.617512
• 摩尔折射率: 135.4206 cm^3
• 极化性: 48.33713 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: -3.03
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 4