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

• ChemBase编号: 863691
• 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)CN1C(c2cc(OC)ccc2)CCCC1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN1CCCCC1c1cccc(c1)OC
• InChI: InChI=1S/C25H30N2O3/c1-4-29-24-14-6-5-12-21(24)25-26-22(18(2)30-25)17-27-15-8-7-13-23(27)19-10-9-11-20(16-19)28-3/h5-6,9-12,14,16,23H,4,7-8,13,15,17H2,1-3H3
• InChIKey: HKBXEVAXXSCDHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7008317
• LogD (pH = 7.4): 4.392563
• Log P: 4.838409
• 摩尔折射率: 129.139 cm^3
• 极化性: 46.67727 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.83
• LOG S: -4.31
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4