4-(benzyloxy)-1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine

• ChemBase编号: 777727
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)OCc1ccccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C25H30N2O3/c1-3-28-24-12-8-7-11-22(24)25-26-23(19(2)30-25)17-27-15-13-21(14-16-27)29-18-20-9-5-4-6-10-20/h4-12,21H,3,13-18H2,1-2H3
• InChIKey: KUPDQFGAMBOHJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8505105
• LogD (pH = 7.4): 3.5603034
• Log P: 4.0471334
• 摩尔折射率: 129.3391 cm^3
• 极化性: 46.693268 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.75
• LOG S: -4.66
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6