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

• ChemBase编号: 379129
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: c1(nc(c(o1)C)CN1CC(N(CC1)C)c1ccccc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1nc(c(o1)C)CN1CCN(C(C1)c1ccccc1)C)OC
• InChI: InChI=1S/C24H29N3O3/c1-17-21(25-24(30-17)20-14-19(28-3)10-11-23(20)29-4)15-27-13-12-26(2)22(16-27)18-8-6-5-7-9-18/h5-11,14,22H,12-13,15-16H2,1-4H3
• InChIKey: IWZFUEKXQZHCRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0400865
• LogD (pH = 7.4): 2.8009079
• Log P: 3.4783547
• 摩尔折射率: 128.2985 cm^3
• 极化性: 46.358807 Å^3
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.68
• LOG S: -2.59
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 4