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

• ChemBase编号: 460354
• 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)CCOC)c1c2c(ccc1)cccc2
• Canonical SMILES: COCCN1CCN(CC1)Cc1nc(oc1C)c1cccc2c1cccc2
• InChI: InChI=1S/C22H27N3O2/c1-17-21(16-25-12-10-24(11-13-25)14-15-26-2)23-22(27-17)20-9-5-7-18-6-3-4-8-19(18)20/h3-9H,10-16H2,1-2H3
• InChIKey: XSFMTGOBXSLXPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-4-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-(2-methoxyethyl)-4-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}piperazine
• 别名: 1-(2-methoxyethyl)-4-{[5-methyl-2-(1-naphthyl)-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): 0.75842875
• LogD (pH = 7.4): 2.4674056
• Log P: 2.9519582
• 摩尔折射率: 118.583 cm^3
• 极化性: 43.657673 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: 3.66
• LOG S: -1.63
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 5