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

• ChemBase编号: 528755
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: n1c(c(oc1c1ccc(cc1)OC)C)CN1CCN(Cc2ccccc2)CC1
• Canonical SMILES: COc1ccc(cc1)c1nc(c(o1)C)CN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C23H27N3O2/c1-18-22(24-23(28-18)20-8-10-21(27-2)11-9-20)17-26-14-12-25(13-15-26)16-19-6-4-3-5-7-19/h3-11H,12-17H2,1-2H3
• InChIKey: RRONSAGGFNCLLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2504319
• LogD (pH = 7.4): 2.9920666
• Log P: 3.576259
• 摩尔折射率: 122.1651 cm^3
• 极化性: 43.8507 Å^3
• 极化表面积: 41.74 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: 4.19
• LOG S: -2.24
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 5