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

• ChemBase编号: 390845
• 分子式: C26H27N3O2
• 平均质量: 413.51148
• 单一同位素质量: 413.21032712
• SMILES: c1(nc(c(o1)C)CN1CCN(CC1)c1ccccc1)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1oc(c(n1)CN1CCN(CC1)c1ccccc1)C
• InChI: InChI=1S/C26H27N3O2/c1-19-24(18-28-14-16-29(17-15-28)20-8-4-3-5-9-20)27-26(31-19)23-12-13-25(30-2)22-11-7-6-10-21(22)23/h3-13H,14-18H2,1-2H3
• InChIKey: UEDWQEUVVWTXHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0976446
• LogD (pH = 7.4): 4.5456004
• Log P: 4.732383
• 摩尔折射率: 134.5012 cm^3
• 极化性: 49.182392 Å^3
• 极化表面积: 41.74 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: 4
• 质子供体: 0
• Log P: 4.5
• LOG S: -5.05
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 4