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

• ChemBase编号: 430786
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: n1c(c(oc1c1ccc(cc1)OCC)C)CN1CCC(CC1)OCc1ccccc1
• Canonical SMILES: CCOc1ccc(cc1)c1oc(c(n1)CN1CCC(CC1)OCc1ccccc1)C
• InChI: InChI=1S/C25H30N2O3/c1-3-28-22-11-9-21(10-12-22)25-26-24(19(2)30-25)17-27-15-13-23(14-16-27)29-18-20-7-5-4-6-8-20/h4-12,23H,3,13-18H2,1-2H3
• InChIKey: YNAXDXFGYSAUPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzyloxy)-1-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 4-(benzyloxy)-1-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 4-(benzyloxy)-1-{[2-(4-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): 1.801154
• LogD (pH = 7.4): 3.524332
• Log P: 4.0471334
• 摩尔折射率: 129.3391 cm^3
• 极化性: 46.68617 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: 4.31
• LOG S: -4.85
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6