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

• ChemBase编号: 631718
• 分子式: C25H29N3O5
• 平均质量: 451.51486
• 单一同位素质量: 451.21072104
• SMILES: c1(nc(c(o1)C)CN1CCN(C(=O)c2ccc(cc2)OC)CC1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)Cc1nc(oc1C)c1cccc(c1OC)OC
• InChI: InChI=1S/C25H29N3O5/c1-17-21(26-24(33-17)20-6-5-7-22(31-3)23(20)32-4)16-27-12-14-28(15-13-27)25(29)18-8-10-19(30-2)11-9-18/h5-11H,12-16H2,1-4H3
• InChIKey: PCWJYPUXBCASNV-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-(4-methoxybenzoyl)piperazine
• IUPAC传统名: 1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(4-methoxybenzoyl)piperazine
• 别名: 1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(4-methoxybenzoyl)piperazine

理论计算性质

JChem

• 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
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1892414
• LogD (pH = 7.4): 2.6084132
• Log P: 2.617512
• 摩尔折射率: 135.4206 cm^3
• 极化性: 48.343315 Å^3

Provided by Chembridge

• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 0
• Log P: 2.44
• LOG S: -2.98