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

• ChemBase编号: 386933
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: n1c(c(oc1c1ccc(cc1)OC)C)CN1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccc(cc1)c1oc(c(n1)CN1CCN(CC1)c1ccccc1OC)C
• InChI: InChI=1S/C23H27N3O3/c1-17-20(24-23(29-17)18-8-10-19(27-2)11-9-18)16-25-12-14-26(15-13-25)21-6-4-5-7-22(21)28-3/h4-11H,12-16H2,1-3H3
• InChIKey: SCLCQHFTAHMGLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.33606
• LogD (pH = 7.4): 3.5017452
• Log P: 3.5852346
• 摩尔折射率: 124.5142 cm^3
• 极化性: 44.120975 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: 5
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.69
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 4