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

• ChemBase编号: 612438
• 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)CN1CCN(CC1)c1ccccc1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1oc(c(n1)CN1CCN(CC1)c1ccccc1)C
• InChI: InChI=1S/C24H29N3O3/c1-17-22(28-3)11-10-20(23(17)29-4)24-25-21(18(2)30-24)16-26-12-14-27(15-13-26)19-8-6-5-7-9-19/h5-11H,12-16H2,1-4H3
• InChIKey: PPXDHKAZQOJXIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 3.964054
• Log P: 4.098656
• 摩尔折射率: 129.5554 cm^3
• 极化性: 45.89248 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.627314

Provided by Chembridge

• Log P: 3.33
• LOG S: -4.31
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0