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

• ChemBase编号: 520903
• 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)c2cc(OC)ccc2)CC1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)Cc1nc(oc1C)c1cc(OC)ccc1OC
• InChI: InChI=1S/C25H29N3O5/c1-17-22(26-24(33-17)21-15-20(31-3)8-9-23(21)32-4)16-27-10-12-28(13-11-27)25(29)18-6-5-7-19(14-18)30-2/h5-9,14-15H,10-13,16H2,1-4H3
• InChIKey: VPGSRYCWDSGHOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(3-methoxybenzoyl)piperazine
• IUPAC传统名: 1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(3-methoxybenzoyl)piperazine
• 别名: 1-{[2-(2,5-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): 2.206179
• LogD (pH = 7.4): 2.6089633
• Log P: 2.617512
• 摩尔折射率: 135.4206 cm^3
• 极化性: 48.34186 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: 2.79
• LOG S: -3.02
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 4