4-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-methyl-2-phenylpiperazine

• ChemBase编号: 568850
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: c1(nc(c(o1)C)CN1CC(N(CC1)C)c1ccccc1)c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)c1oc(c(n1)CN1CCN(C(C1)c1ccccc1)C)C
• InChI: InChI=1S/C25H31N3O2/c1-17-14-24(29-5)18(2)13-21(17)25-26-22(19(3)30-25)15-28-12-11-27(4)23(16-28)20-9-7-6-8-10-20/h6-10,13-14,23H,11-12,15-16H2,1-5H3
• InChIKey: GJPKVSGZPDWBHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1912956
• LogD (pH = 7.4): 3.9562492
• Log P: 4.6628685
• 摩尔折射率: 131.9177 cm^3
• 极化性: 47.382896 Å^3
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.88
• LOG S: -3.74
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 4