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

• ChemBase编号: 544147
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(nc(c(o1)C)CN1CCN(CC1)CC)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: CCN1CCN(CC1)Cc1nc(oc1C)c1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C22H27N3O2/c1-4-24-11-13-25(14-12-24)15-20-16(2)27-22(23-20)19-9-10-21(26-3)18-8-6-5-7-17(18)19/h5-10H,4,11-15H2,1-3H3
• InChIKey: GZIJPKSUKMGCBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-ethyl-4-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• 别名: 1-ethyl-4-{[2-(4-methoxy-1-naphthyl)-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): 0.68501514
• LogD (pH = 7.4): 2.4538977
• Log P: 3.1980705
• 摩尔折射率: 118.7513 cm^3
• 极化性: 43.642147 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: 5
• 质子供体: 0
• Log P: 3.45
• LOG S: -3.8
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 5