2-(4-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)phenol

• ChemBase编号: 819115
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1CCN(c2c(O)cccc2)CC1
• Canonical SMILES: COc1ccc(cc1C)c1oc(c(n1)CN1CCN(CC1)c1ccccc1O)C
• InChI: InChI=1S/C23H27N3O3/c1-16-14-18(8-9-22(16)28-3)23-24-19(17(2)29-23)15-25-10-12-26(13-11-25)20-6-4-5-7-21(20)27/h4-9,14,27H,10-13,15H2,1-3H3
• InChIKey: UAKXWTCJPZCWQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.198484
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.68289
• LogD (pH = 7.4): 3.864646
• Log P: 3.9527621
• 摩尔折射率: 125.0731 cm^3
• 极化性: 43.971485 Å^3
• 极化表面积: 61.97 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: 1
• Log P: 3.16
• LOG S: -4.99
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 4